----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:41:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.752550530000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.752550530000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.752550530000001 Atomic positions (fractional): *1 K 0.86561443784662 0.65071906599787 0.91357592483928 39.098 2 K 0.65071906599787 0.08642407516072 0.13438556215338 39.098 3 K 0.41357592483928 0.84928093400213 0.63438556215338 39.098 *4 K 0.15178362302835 0.15178362302835 0.15178362302835 39.098 5 K 0.65178362302836 0.34821637697164 0.34821637697164 39.098 6 K 0.13438556215338 0.34928093400213 0.91357592483928 39.098 7 K 0.36561443784662 0.58642407516072 0.84928093400213 39.098 8 K 0.91357592483928 0.86561443784662 0.65071906599787 39.098 9 K 0.34928093400213 0.08642407516072 0.86561443784662 39.098 10 K 0.15071906599787 0.63438556215338 0.58642407516072 39.098 11 K 0.34821637697164 0.65178362302836 0.34821637697164 39.098 12 K 0.34928093400213 0.91357592483928 0.13438556215338 39.098 13 K 0.15178362302835 0.84821637697164 0.84821637697164 39.098 14 K 0.15071906599787 0.36561443784662 0.41357592483928 39.098 15 K 0.63438556215338 0.58642407516072 0.15071906599787 39.098 16 K 0.65071906599787 0.91357592483928 0.86561443784662 39.098 17 K 0.65178362302836 0.65178362302836 0.65178362302836 39.098 18 K 0.84821637697164 0.84821637697164 0.15178362302835 39.098 19 K 0.13438556215338 0.65071906599787 0.08642407516072 39.098 20 K 0.84928093400213 0.36561443784662 0.58642407516072 39.098 21 K 0.84928093400213 0.63438556215338 0.41357592483928 39.098 22 K 0.58642407516072 0.84928093400213 0.36561443784662 39.098 23 K 0.91357592483928 0.13438556215338 0.34928093400213 39.098 24 K 0.86561443784662 0.34928093400213 0.08642407516072 39.098 25 K 0.63438556215338 0.41357592483928 0.84928093400213 39.098 26 K 0.36561443784662 0.41357592483928 0.15071906599787 39.098 27 K 0.84821637697164 0.15178362302835 0.84821637697164 39.098 28 K 0.41357592483928 0.15071906599787 0.36561443784662 39.098 29 K 0.08642407516072 0.86561443784662 0.34928093400213 39.098 30 K 0.58642407516072 0.15071906599787 0.63438556215338 39.098 31 K 0.08642407516072 0.13438556215338 0.65071906599787 39.098 32 K 0.34821637697164 0.34821637697164 0.65178362302836 39.098 *33 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 34 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 35 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 36 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 37 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 *39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 *41 S 0.34521562849432 0.09624938895973 0.61046640055962 32.065 *42 S 0.39939668509936 0.60060331490064 0.60060331490064 32.065 43 S 0.88953359944038 0.59624938895973 0.15478437150568 32.065 44 S 0.15478437150568 0.88953359944038 0.59624938895973 32.065 45 S 0.39939668509936 0.39939668509936 0.39939668509936 32.065 46 S 0.10060331490064 0.89939668509936 0.10060331490064 32.065 47 S 0.84521562849432 0.11046640055962 0.59624938895973 32.065 48 S 0.61046640055962 0.65478437150568 0.90375061104027 32.065 49 S 0.59624938895973 0.15478437150568 0.88953359944038 32.065 50 S 0.84521562849432 0.88953359944038 0.40375061104027 32.065 51 S 0.38953359944038 0.34521562849432 0.90375061104027 32.065 52 S 0.61046640055962 0.34521562849432 0.09624938895973 32.065 53 S 0.09624938895973 0.38953359944038 0.65478437150568 32.065 54 S 0.11046640055962 0.40375061104027 0.15478437150568 32.065 55 S 0.65478437150568 0.90375061104027 0.61046640055962 32.065 56 S 0.40375061104027 0.84521562849432 0.88953359944038 32.065 57 S 0.11046640055962 0.59624938895973 0.84521562849432 32.065 58 S 0.90375061104027 0.61046640055962 0.65478437150568 32.065 59 S 0.89939668509936 0.89939668509936 0.89939668509936 32.065 60 S 0.09624938895973 0.61046640055962 0.34521562849432 32.065 61 S 0.38953359944038 0.65478437150568 0.09624938895973 32.065 62 S 0.89939668509936 0.10060331490064 0.10060331490064 32.065 63 S 0.15478437150568 0.11046640055962 0.40375061104027 32.065 64 S 0.60060331490064 0.39939668509936 0.60060331490064 32.065 65 S 0.40375061104027 0.15478437150568 0.11046640055962 32.065 66 S 0.60060331490064 0.60060331490064 0.39939668509936 32.065 67 S 0.34521562849432 0.90375061104027 0.38953359944038 32.065 68 S 0.88953359944038 0.40375061104027 0.84521562849432 32.065 69 S 0.59624938895973 0.84521562849432 0.11046640055962 32.065 70 S 0.90375061104027 0.38953359944038 0.34521562849432 32.065 71 S 0.65478437150568 0.09624938895973 0.38953359944038 32.065 72 S 0.10060331490064 0.10060331490064 0.89939668509936 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.752550530000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.752550530000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.752550530000001 Atomic positions (fractional): *1 K 0.86561443784662 0.65071906599787 0.91357592483928 39.098 > 1 2 K 0.65071906599787 0.08642407516072 0.13438556215338 39.098 > 2 3 K 0.41357592483928 0.84928093400213 0.63438556215338 39.098 > 3 *4 K 0.15178362302835 0.15178362302835 0.15178362302835 39.098 > 4 5 K 0.65178362302836 0.34821637697164 0.34821637697164 39.098 > 5 6 K 0.13438556215338 0.34928093400213 0.91357592483928 39.098 > 6 7 K 0.36561443784662 0.58642407516072 0.84928093400213 39.098 > 7 8 K 0.91357592483928 0.86561443784662 0.65071906599787 39.098 > 8 9 K 0.34928093400213 0.08642407516072 0.86561443784662 39.098 > 9 10 K 0.15071906599787 0.63438556215338 0.58642407516072 39.098 > 10 11 K 0.34821637697164 0.65178362302836 0.34821637697164 39.098 > 11 12 K 0.34928093400213 0.91357592483928 0.13438556215338 39.098 > 12 13 K 0.15178362302835 0.84821637697164 0.84821637697164 39.098 > 13 14 K 0.15071906599787 0.36561443784662 0.41357592483928 39.098 > 14 15 K 0.63438556215338 0.58642407516072 0.15071906599787 39.098 > 15 16 K 0.65071906599787 0.91357592483928 0.86561443784662 39.098 > 16 17 K 0.65178362302836 0.65178362302836 0.65178362302836 39.098 > 17 18 K 0.84821637697164 0.84821637697164 0.15178362302835 39.098 > 18 19 K 0.13438556215338 0.65071906599787 0.08642407516072 39.098 > 19 20 K 0.84928093400213 0.36561443784662 0.58642407516072 39.098 > 20 21 K 0.84928093400213 0.63438556215338 0.41357592483928 39.098 > 21 22 K 0.58642407516072 0.84928093400213 0.36561443784662 39.098 > 22 23 K 0.91357592483928 0.13438556215338 0.34928093400213 39.098 > 23 24 K 0.86561443784662 0.34928093400213 0.08642407516072 39.098 > 24 25 K 0.63438556215338 0.41357592483928 0.84928093400213 39.098 > 25 26 K 0.36561443784662 0.41357592483928 0.15071906599787 39.098 > 26 27 K 0.84821637697164 0.15178362302835 0.84821637697164 39.098 > 27 28 K 0.41357592483928 0.15071906599787 0.36561443784662 39.098 > 28 29 K 0.08642407516072 0.86561443784662 0.34928093400213 39.098 > 29 30 K 0.58642407516072 0.15071906599787 0.63438556215338 39.098 > 30 31 K 0.08642407516072 0.13438556215338 0.65071906599787 39.098 > 31 32 K 0.34821637697164 0.34821637697164 0.65178362302836 39.098 > 32 *33 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 33 34 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 34 35 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 35 36 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 36 37 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 *39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 *41 S 0.34521562849432 0.09624938895973 0.61046640055962 32.065 > 41 *42 S 0.39939668509936 0.60060331490064 0.60060331490064 32.065 > 42 43 S 0.88953359944038 0.59624938895973 0.15478437150568 32.065 > 43 44 S 0.15478437150568 0.88953359944038 0.59624938895973 32.065 > 44 45 S 0.39939668509936 0.39939668509936 0.39939668509936 32.065 > 45 46 S 0.10060331490064 0.89939668509936 0.10060331490064 32.065 > 46 47 S 0.84521562849432 0.11046640055962 0.59624938895973 32.065 > 47 48 S 0.61046640055962 0.65478437150568 0.90375061104027 32.065 > 48 49 S 0.59624938895973 0.15478437150568 0.88953359944038 32.065 > 49 50 S 0.84521562849432 0.88953359944038 0.40375061104027 32.065 > 50 51 S 0.38953359944038 0.34521562849432 0.90375061104027 32.065 > 51 52 S 0.61046640055962 0.34521562849432 0.09624938895973 32.065 > 52 53 S 0.09624938895973 0.38953359944038 0.65478437150568 32.065 > 53 54 S 0.11046640055962 0.40375061104027 0.15478437150568 32.065 > 54 55 S 0.65478437150568 0.90375061104027 0.61046640055962 32.065 > 55 56 S 0.40375061104027 0.84521562849432 0.88953359944038 32.065 > 56 57 S 0.11046640055962 0.59624938895973 0.84521562849432 32.065 > 57 58 S 0.90375061104027 0.61046640055962 0.65478437150568 32.065 > 58 59 S 0.89939668509936 0.89939668509936 0.89939668509936 32.065 > 59 60 S 0.09624938895973 0.61046640055962 0.34521562849432 32.065 > 60 61 S 0.38953359944038 0.65478437150568 0.09624938895973 32.065 > 61 62 S 0.89939668509936 0.10060331490064 0.10060331490064 32.065 > 62 63 S 0.15478437150568 0.11046640055962 0.40375061104027 32.065 > 63 64 S 0.60060331490064 0.39939668509936 0.60060331490064 32.065 > 64 65 S 0.40375061104027 0.15478437150568 0.11046640055962 32.065 > 65 66 S 0.60060331490064 0.60060331490064 0.39939668509936 32.065 > 66 67 S 0.34521562849432 0.90375061104027 0.38953359944038 32.065 > 67 68 S 0.88953359944038 0.40375061104027 0.84521562849432 32.065 > 68 69 S 0.59624938895973 0.84521562849432 0.11046640055962 32.065 > 69 70 S 0.90375061104027 0.38953359944038 0.34521562849432 32.065 > 70 71 S 0.65478437150568 0.09624938895973 0.38953359944038 32.065 > 71 72 S 0.10060331490064 0.10060331490064 0.89939668509936 32.065 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.752550530000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.752550530000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.752550530000001 Atomic positions (fractional): *1 K 0.86561443784662 0.65071906599787 0.91357592483928 39.098 > 1 2 K 0.65071906599787 0.08642407516072 0.13438556215338 39.098 > 2 3 K 0.41357592483928 0.84928093400213 0.63438556215338 39.098 > 3 *4 K 0.15178362302835 0.15178362302835 0.15178362302835 39.098 > 4 5 K 0.65178362302836 0.34821637697164 0.34821637697164 39.098 > 5 6 K 0.13438556215338 0.34928093400213 0.91357592483928 39.098 > 6 7 K 0.36561443784662 0.58642407516072 0.84928093400213 39.098 > 7 8 K 0.91357592483928 0.86561443784662 0.65071906599787 39.098 > 8 9 K 0.34928093400213 0.08642407516072 0.86561443784662 39.098 > 9 10 K 0.15071906599787 0.63438556215338 0.58642407516072 39.098 > 10 11 K 0.34821637697164 0.65178362302836 0.34821637697164 39.098 > 11 12 K 0.34928093400213 0.91357592483928 0.13438556215338 39.098 > 12 13 K 0.15178362302835 0.84821637697164 0.84821637697164 39.098 > 13 14 K 0.15071906599787 0.36561443784662 0.41357592483928 39.098 > 14 15 K 0.63438556215338 0.58642407516072 0.15071906599787 39.098 > 15 16 K 0.65071906599787 0.91357592483928 0.86561443784662 39.098 > 16 17 K 0.65178362302836 0.65178362302836 0.65178362302836 39.098 > 17 18 K 0.84821637697164 0.84821637697164 0.15178362302835 39.098 > 18 19 K 0.13438556215338 0.65071906599787 0.08642407516072 39.098 > 19 20 K 0.84928093400213 0.36561443784662 0.58642407516072 39.098 > 20 21 K 0.84928093400213 0.63438556215338 0.41357592483928 39.098 > 21 22 K 0.58642407516072 0.84928093400213 0.36561443784662 39.098 > 22 23 K 0.91357592483928 0.13438556215338 0.34928093400213 39.098 > 23 24 K 0.86561443784662 0.34928093400213 0.08642407516072 39.098 > 24 25 K 0.63438556215338 0.41357592483928 0.84928093400213 39.098 > 25 26 K 0.36561443784662 0.41357592483928 0.15071906599787 39.098 > 26 27 K 0.84821637697164 0.15178362302835 0.84821637697164 39.098 > 27 28 K 0.41357592483928 0.15071906599787 0.36561443784662 39.098 > 28 29 K 0.08642407516072 0.86561443784662 0.34928093400213 39.098 > 29 30 K 0.58642407516072 0.15071906599787 0.63438556215338 39.098 > 30 31 K 0.08642407516072 0.13438556215338 0.65071906599787 39.098 > 31 32 K 0.34821637697164 0.34821637697164 0.65178362302836 39.098 > 32 *33 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 33 34 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 34 35 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 35 36 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 36 37 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 *39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 *41 S 0.34521562849432 0.09624938895973 0.61046640055962 32.065 > 41 *42 S 0.39939668509936 0.60060331490064 0.60060331490064 32.065 > 42 43 S 0.88953359944038 0.59624938895973 0.15478437150568 32.065 > 43 44 S 0.15478437150568 0.88953359944038 0.59624938895973 32.065 > 44 45 S 0.39939668509936 0.39939668509936 0.39939668509936 32.065 > 45 46 S 0.10060331490064 0.89939668509936 0.10060331490064 32.065 > 46 47 S 0.84521562849432 0.11046640055962 0.59624938895973 32.065 > 47 48 S 0.61046640055962 0.65478437150568 0.90375061104027 32.065 > 48 49 S 0.59624938895973 0.15478437150568 0.88953359944038 32.065 > 49 50 S 0.84521562849432 0.88953359944038 0.40375061104027 32.065 > 50 51 S 0.38953359944038 0.34521562849432 0.90375061104027 32.065 > 51 52 S 0.61046640055962 0.34521562849432 0.09624938895973 32.065 > 52 53 S 0.09624938895973 0.38953359944038 0.65478437150568 32.065 > 53 54 S 0.11046640055962 0.40375061104027 0.15478437150568 32.065 > 54 55 S 0.65478437150568 0.90375061104027 0.61046640055962 32.065 > 55 56 S 0.40375061104027 0.84521562849432 0.88953359944038 32.065 > 56 57 S 0.11046640055962 0.59624938895973 0.84521562849432 32.065 > 57 58 S 0.90375061104027 0.61046640055962 0.65478437150568 32.065 > 58 59 S 0.89939668509936 0.89939668509936 0.89939668509936 32.065 > 59 60 S 0.09624938895973 0.61046640055962 0.34521562849432 32.065 > 60 61 S 0.38953359944038 0.65478437150568 0.09624938895973 32.065 > 61 62 S 0.89939668509936 0.10060331490064 0.10060331490064 32.065 > 62 63 S 0.15478437150568 0.11046640055962 0.40375061104027 32.065 > 63 64 S 0.60060331490064 0.39939668509936 0.60060331490064 32.065 > 64 65 S 0.40375061104027 0.15478437150568 0.11046640055962 32.065 > 65 66 S 0.60060331490064 0.60060331490064 0.39939668509936 32.065 > 66 67 S 0.34521562849432 0.90375061104027 0.38953359944038 32.065 > 67 68 S 0.88953359944038 0.40375061104027 0.84521562849432 32.065 > 68 69 S 0.59624938895973 0.84521562849432 0.11046640055962 32.065 > 69 70 S 0.90375061104027 0.38953359944038 0.34521562849432 32.065 > 70 71 S 0.65478437150568 0.09624938895973 0.38953359944038 32.065 > 71 72 S 0.10060331490064 0.10060331490064 0.89939668509936 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5299349 0.0000000 0.0000000 0.0000000 3.5299349 0.0000000 0.0000000 0.0000000 3.5299349 -------------------------- Born effective charges -------------------------- 1 K 1.1372821 -0.0466302 -0.0429421 -0.1598547 1.1714963 0.0087419 -0.1722508 0.1620025 1.1317681 2 K 1.1714963 -0.0087419 0.1598547 -0.1620025 1.1317681 -0.1722508 0.0466302 -0.0429421 1.1372821 3 K 1.1317681 -0.1620025 0.1722508 -0.0087419 1.1714963 -0.1598547 0.0429421 -0.0466302 1.1372821 4 K 1.1682409 0.0255205 0.1597899 0.1597899 1.1682409 0.0255205 0.0255205 0.1597899 1.1682409 5 K 1.1682409 -0.1597899 -0.0255205 -0.0255205 1.1682409 0.1597899 -0.1597899 0.0255205 1.1682409 6 K 1.1372821 -0.0466302 0.0429421 -0.1598547 1.1714963 -0.0087419 0.1722508 -0.1620025 1.1317681 7 K 1.1372821 0.0429421 0.0466302 0.1722508 1.1317681 0.1620025 0.1598547 0.0087419 1.1714963 8 K 1.1317681 -0.1722508 0.1620025 -0.0429421 1.1372821 -0.0466302 0.0087419 -0.1598547 1.1714963 9 K 1.1714963 0.0087419 0.1598547 0.1620025 1.1317681 0.1722508 0.0466302 0.0429421 1.1372821 10 K 1.1714963 0.1598547 -0.0087419 0.0466302 1.1372821 -0.0429421 -0.1620025 -0.1722508 1.1317681 11 K 1.1682409 -0.1597899 0.0255205 -0.0255205 1.1682409 -0.1597899 0.1597899 -0.0255205 1.1682409 12 K 1.1714963 -0.0087419 -0.1598547 -0.1620025 1.1317681 0.1722508 -0.0466302 0.0429421 1.1372821 13 K 1.1682409 -0.0255205 -0.1597899 -0.1597899 1.1682409 0.0255205 -0.0255205 0.1597899 1.1682409 14 K 1.1714963 -0.1598547 0.0087419 -0.0466302 1.1372821 -0.0429421 0.1620025 -0.1722508 1.1317681 15 K 1.1372821 -0.0429421 0.0466302 -0.1722508 1.1317681 -0.1620025 0.1598547 -0.0087419 1.1714963 16 K 1.1714963 0.0087419 -0.1598547 0.1620025 1.1317681 -0.1722508 -0.0466302 -0.0429421 1.1372821 17 K 1.1682409 0.1597899 0.0255205 0.0255205 1.1682409 0.1597899 0.1597899 0.0255205 1.1682409 18 K 1.1682409 0.0255205 -0.1597899 0.1597899 1.1682409 -0.0255205 -0.0255205 -0.1597899 1.1682409 19 K 1.1372821 0.0466302 -0.0429421 0.1598547 1.1714963 -0.0087419 -0.1722508 -0.1620025 1.1317681 20 K 1.1714963 0.1598547 0.0087419 0.0466302 1.1372821 0.0429421 0.1620025 0.1722508 1.1317681 21 K 1.1714963 -0.1598547 -0.0087419 -0.0466302 1.1372821 0.0429421 -0.1620025 0.1722508 1.1317681 22 K 1.1317681 0.1620025 0.1722508 0.0087419 1.1714963 0.1598547 0.0429421 0.0466302 1.1372821 23 K 1.1317681 0.1722508 -0.1620025 0.0429421 1.1372821 -0.0466302 -0.0087419 -0.1598547 1.1714963 24 K 1.1372821 0.0466302 0.0429421 0.1598547 1.1714963 0.0087419 0.1722508 0.1620025 1.1317681 25 K 1.1372821 0.0429421 -0.0466302 0.1722508 1.1317681 -0.1620025 -0.1598547 -0.0087419 1.1714963 26 K 1.1372821 -0.0429421 -0.0466302 -0.1722508 1.1317681 0.1620025 -0.1598547 0.0087419 1.1714963 27 K 1.1682409 -0.0255205 0.1597899 -0.1597899 1.1682409 -0.0255205 0.0255205 -0.1597899 1.1682409 28 K 1.1317681 0.1620025 -0.1722508 0.0087419 1.1714963 -0.1598547 -0.0429421 -0.0466302 1.1372821 29 K 1.1317681 0.1722508 0.1620025 0.0429421 1.1372821 0.0466302 0.0087419 0.1598547 1.1714963 30 K 1.1317681 -0.1620025 -0.1722508 -0.0087419 1.1714963 0.1598547 -0.0429421 0.0466302 1.1372821 31 K 1.1317681 -0.1722508 -0.1620025 -0.0429421 1.1372821 0.0466302 -0.0087419 0.1598547 1.1714963 32 K 1.1682409 0.1597899 -0.0255205 0.0255205 1.1682409 -0.1597899 -0.1597899 -0.0255205 1.1682409 33 Ge 2.5158819 -0.0000000 0.0554152 -0.0000000 2.2962824 0.0000000 -0.0554152 0.0000000 2.5158819 34 Ge 2.5158819 0.0554152 0.0000000 -0.0554152 2.5158819 0.0000000 0.0000000 0.0000000 2.2962824 35 Ge 2.5158819 -0.0554152 0.0000000 0.0554152 2.5158819 0.0000000 0.0000000 0.0000000 2.2962824 36 Ge 2.2962824 -0.0000000 0.0000000 -0.0000000 2.5158819 0.0554152 0.0000000 -0.0554152 2.5158819 37 Ge 2.5158819 -0.0000000 -0.0554152 -0.0000000 2.2962824 0.0000000 0.0554152 0.0000000 2.5158819 38 Ge 2.2962824 -0.0000000 0.0000000 -0.0000000 2.5158819 -0.0554152 0.0000000 0.0554152 2.5158819 39 Ge 2.3557497 -0.0000000 0.0000000 -0.0000000 2.3557497 0.0000000 0.0000000 0.0000000 2.3557497 40 Ge 2.3557497 -0.0000000 0.0000000 -0.0000000 2.3557497 0.0000000 0.0000000 0.0000000 2.3557497 41 S -1.7313705 -0.4029865 -0.4308306 -0.4106347 -1.7375150 -0.4271942 -0.4186339 -0.5121047 -1.8351772 42 S -1.7256737 0.4063745 0.3943064 0.3943064 -1.7256737 -0.4063745 0.4063745 -0.3943064 -1.7256737 43 S -1.8351772 0.5121047 -0.4186339 0.4271942 -1.7375150 0.4106347 -0.4308306 0.4029865 -1.7313705 44 S -1.7313705 -0.4308306 0.4029865 -0.4186339 -1.8351772 0.5121047 0.4106347 0.4271942 -1.7375150 45 S -1.7256737 -0.4063745 -0.3943064 -0.3943064 -1.7256737 -0.4063745 -0.4063745 -0.3943064 -1.7256737 46 S -1.7256737 0.3943064 -0.4063745 0.4063745 -1.7256737 0.3943064 -0.3943064 0.4063745 -1.7256737 47 S -1.7313705 -0.4308306 -0.4029865 -0.4186339 -1.8351772 -0.5121047 -0.4106347 -0.4271942 -1.7375150 48 S -1.8351772 0.4186339 0.5121047 0.4308306 -1.7313705 -0.4029865 0.4271942 -0.4106347 -1.7375150 49 S -1.7375150 0.4106347 0.4271942 0.4029865 -1.7313705 -0.4308306 0.5121047 -0.4186339 -1.8351772 50 S -1.7313705 0.4308306 0.4029865 0.4186339 -1.8351772 -0.5121047 0.4106347 -0.4271942 -1.7375150 51 S -1.8351772 0.4186339 -0.5121047 0.4308306 -1.7313705 0.4029865 -0.4271942 0.4106347 -1.7375150 52 S -1.8351772 -0.4186339 -0.5121047 -0.4308306 -1.7313705 -0.4029865 -0.4271942 -0.4106347 -1.7375150 53 S -1.7375150 0.4271942 0.4106347 0.5121047 -1.8351772 -0.4186339 0.4029865 -0.4308306 -1.7313705 54 S -1.8351772 0.5121047 0.4186339 0.4271942 -1.7375150 -0.4106347 0.4308306 -0.4029865 -1.7313705 55 S -1.7313705 -0.4029865 0.4308306 -0.4106347 -1.7375150 0.4271942 0.4186339 0.5121047 -1.8351772 56 S -1.7375150 0.4106347 -0.4271942 0.4029865 -1.7313705 0.4308306 -0.5121047 0.4186339 -1.8351772 57 S -1.8351772 -0.5121047 -0.4186339 -0.4271942 -1.7375150 -0.4106347 -0.4308306 -0.4029865 -1.7313705 58 S -1.7375150 0.4271942 -0.4106347 0.5121047 -1.8351772 0.4186339 -0.4029865 0.4308306 -1.7313705 59 S -1.7256737 -0.3943064 -0.4063745 -0.4063745 -1.7256737 -0.3943064 -0.3943064 -0.4063745 -1.7256737 60 S -1.7375150 -0.4271942 -0.4106347 -0.5121047 -1.8351772 -0.4186339 -0.4029865 -0.4308306 -1.7313705 61 S -1.8351772 -0.4186339 0.5121047 -0.4308306 -1.7313705 0.4029865 0.4271942 0.4106347 -1.7375150 62 S -1.7256737 0.3943064 0.4063745 0.4063745 -1.7256737 -0.3943064 0.3943064 -0.4063745 -1.7256737 63 S -1.7313705 0.4308306 -0.4029865 0.4186339 -1.8351772 0.5121047 -0.4106347 0.4271942 -1.7375150 64 S -1.7256737 0.4063745 -0.3943064 0.3943064 -1.7256737 0.4063745 -0.4063745 0.3943064 -1.7256737 65 S -1.7375150 -0.4106347 0.4271942 -0.4029865 -1.7313705 0.4308306 0.5121047 0.4186339 -1.8351772 66 S -1.7256737 -0.4063745 0.3943064 -0.3943064 -1.7256737 0.4063745 0.4063745 0.3943064 -1.7256737 67 S -1.7313705 0.4029865 0.4308306 0.4106347 -1.7375150 -0.4271942 0.4186339 -0.5121047 -1.8351772 68 S -1.8351772 -0.5121047 0.4186339 -0.4271942 -1.7375150 0.4106347 0.4308306 0.4029865 -1.7313705 69 S -1.7375150 -0.4106347 -0.4271942 -0.4029865 -1.7313705 -0.4308306 -0.5121047 -0.4186339 -1.8351772 70 S -1.7375150 -0.4271942 0.4106347 -0.5121047 -1.8351772 0.4186339 0.4029865 0.4308306 -1.7313705 71 S -1.7313705 0.4029865 -0.4308306 0.4106347 -1.7375150 0.4271942 -0.4186339 0.5121047 -1.8351772 72 S -1.7256737 -0.3943064 0.4063745 -0.4063745 -1.7256737 0.3943064 0.3943064 0.4063745 -1.7256737 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 154 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 9), data: (663, 26) @ (26, 9) |-- (163, 154), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 233), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 0.735 Solver_block: 200 / 400 - Time: 0.739 Solver_block: 300 / 400 - Time: 0.722 Solver_block: 400 / 400 - Time: 0.725 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.939 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yx) 0.00000000 (xy) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 154 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 9), data: (663, 26) @ (26, 9) |-- (163, 154), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 233), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zx) 0.00000000 (xz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:41:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:41:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.752550530000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.752550530000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.752550530000001 Atomic positions (fractional): 1 K 0.86561443784662 0.65071906599787 0.91357592483928 39.098 2 K 0.65071906599787 0.08642407516072 0.13438556215338 39.098 3 K 0.41357592483928 0.84928093400213 0.63438556215338 39.098 4 K 0.15178362302835 0.15178362302835 0.15178362302835 39.098 5 K 0.65178362302836 0.34821637697164 0.34821637697164 39.098 6 K 0.13438556215338 0.34928093400213 0.91357592483928 39.098 7 K 0.36561443784662 0.58642407516072 0.84928093400213 39.098 8 K 0.91357592483928 0.86561443784662 0.65071906599787 39.098 9 K 0.34928093400213 0.08642407516072 0.86561443784662 39.098 10 K 0.15071906599787 0.63438556215338 0.58642407516072 39.098 11 K 0.34821637697164 0.65178362302836 0.34821637697164 39.098 12 K 0.34928093400213 0.91357592483928 0.13438556215338 39.098 13 K 0.15178362302835 0.84821637697164 0.84821637697164 39.098 14 K 0.15071906599787 0.36561443784662 0.41357592483928 39.098 15 K 0.63438556215338 0.58642407516072 0.15071906599787 39.098 16 K 0.65071906599787 0.91357592483928 0.86561443784662 39.098 17 K 0.65178362302836 0.65178362302836 0.65178362302836 39.098 18 K 0.84821637697164 0.84821637697164 0.15178362302835 39.098 19 K 0.13438556215338 0.65071906599787 0.08642407516072 39.098 20 K 0.84928093400213 0.36561443784662 0.58642407516072 39.098 21 K 0.84928093400213 0.63438556215338 0.41357592483928 39.098 22 K 0.58642407516072 0.84928093400213 0.36561443784662 39.098 23 K 0.91357592483928 0.13438556215338 0.34928093400213 39.098 24 K 0.86561443784662 0.34928093400213 0.08642407516072 39.098 25 K 0.63438556215338 0.41357592483928 0.84928093400213 39.098 26 K 0.36561443784662 0.41357592483928 0.15071906599787 39.098 27 K 0.84821637697164 0.15178362302835 0.84821637697164 39.098 28 K 0.41357592483928 0.15071906599787 0.36561443784662 39.098 29 K 0.08642407516072 0.86561443784662 0.34928093400213 39.098 30 K 0.58642407516072 0.15071906599787 0.63438556215338 39.098 31 K 0.08642407516072 0.13438556215338 0.65071906599787 39.098 32 K 0.34821637697164 0.34821637697164 0.65178362302836 39.098 33 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 34 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 35 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 36 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 37 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 41 S 0.34521562849432 0.09624938895973 0.61046640055962 32.065 42 S 0.39939668509936 0.60060331490064 0.60060331490064 32.065 43 S 0.88953359944038 0.59624938895973 0.15478437150568 32.065 44 S 0.15478437150568 0.88953359944038 0.59624938895973 32.065 45 S 0.39939668509936 0.39939668509936 0.39939668509936 32.065 46 S 0.10060331490064 0.89939668509936 0.10060331490064 32.065 47 S 0.84521562849432 0.11046640055962 0.59624938895973 32.065 48 S 0.61046640055962 0.65478437150568 0.90375061104027 32.065 49 S 0.59624938895973 0.15478437150568 0.88953359944038 32.065 50 S 0.84521562849432 0.88953359944038 0.40375061104027 32.065 51 S 0.38953359944038 0.34521562849432 0.90375061104027 32.065 52 S 0.61046640055962 0.34521562849432 0.09624938895973 32.065 53 S 0.09624938895973 0.38953359944038 0.65478437150568 32.065 54 S 0.11046640055962 0.40375061104027 0.15478437150568 32.065 55 S 0.65478437150568 0.90375061104027 0.61046640055962 32.065 56 S 0.40375061104027 0.84521562849432 0.88953359944038 32.065 57 S 0.11046640055962 0.59624938895973 0.84521562849432 32.065 58 S 0.90375061104027 0.61046640055962 0.65478437150568 32.065 59 S 0.89939668509936 0.89939668509936 0.89939668509936 32.065 60 S 0.09624938895973 0.61046640055962 0.34521562849432 32.065 61 S 0.38953359944038 0.65478437150568 0.09624938895973 32.065 62 S 0.89939668509936 0.10060331490064 0.10060331490064 32.065 63 S 0.15478437150568 0.11046640055962 0.40375061104027 32.065 64 S 0.60060331490064 0.39939668509936 0.60060331490064 32.065 65 S 0.40375061104027 0.15478437150568 0.11046640055962 32.065 66 S 0.60060331490064 0.60060331490064 0.39939668509936 32.065 67 S 0.34521562849432 0.90375061104027 0.38953359944038 32.065 68 S 0.88953359944038 0.40375061104027 0.84521562849432 32.065 69 S 0.59624938895973 0.84521562849432 0.11046640055962 32.065 70 S 0.90375061104027 0.38953359944038 0.34521562849432 32.065 71 S 0.65478437150568 0.09624938895973 0.38953359944038 32.065 72 S 0.10060331490064 0.10060331490064 0.89939668509936 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.752550530000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.752550530000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.752550530000001 Atomic positions (fractional): 1 K 0.86561443784662 0.65071906599787 0.91357592483928 39.098 > 1 2 K 0.65071906599787 0.08642407516072 0.13438556215338 39.098 > 2 3 K 0.41357592483928 0.84928093400213 0.63438556215338 39.098 > 3 4 K 0.15178362302835 0.15178362302835 0.15178362302835 39.098 > 4 5 K 0.65178362302836 0.34821637697164 0.34821637697164 39.098 > 5 6 K 0.13438556215338 0.34928093400213 0.91357592483928 39.098 > 6 7 K 0.36561443784662 0.58642407516072 0.84928093400213 39.098 > 7 8 K 0.91357592483928 0.86561443784662 0.65071906599787 39.098 > 8 9 K 0.34928093400213 0.08642407516072 0.86561443784662 39.098 > 9 10 K 0.15071906599787 0.63438556215338 0.58642407516072 39.098 > 10 11 K 0.34821637697164 0.65178362302836 0.34821637697164 39.098 > 11 12 K 0.34928093400213 0.91357592483928 0.13438556215338 39.098 > 12 13 K 0.15178362302835 0.84821637697164 0.84821637697164 39.098 > 13 14 K 0.15071906599787 0.36561443784662 0.41357592483928 39.098 > 14 15 K 0.63438556215338 0.58642407516072 0.15071906599787 39.098 > 15 16 K 0.65071906599787 0.91357592483928 0.86561443784662 39.098 > 16 17 K 0.65178362302836 0.65178362302836 0.65178362302836 39.098 > 17 18 K 0.84821637697164 0.84821637697164 0.15178362302835 39.098 > 18 19 K 0.13438556215338 0.65071906599787 0.08642407516072 39.098 > 19 20 K 0.84928093400213 0.36561443784662 0.58642407516072 39.098 > 20 21 K 0.84928093400213 0.63438556215338 0.41357592483928 39.098 > 21 22 K 0.58642407516072 0.84928093400213 0.36561443784662 39.098 > 22 23 K 0.91357592483928 0.13438556215338 0.34928093400213 39.098 > 23 24 K 0.86561443784662 0.34928093400213 0.08642407516072 39.098 > 24 25 K 0.63438556215338 0.41357592483928 0.84928093400213 39.098 > 25 26 K 0.36561443784662 0.41357592483928 0.15071906599787 39.098 > 26 27 K 0.84821637697164 0.15178362302835 0.84821637697164 39.098 > 27 28 K 0.41357592483928 0.15071906599787 0.36561443784662 39.098 > 28 29 K 0.08642407516072 0.86561443784662 0.34928093400213 39.098 > 29 30 K 0.58642407516072 0.15071906599787 0.63438556215338 39.098 > 30 31 K 0.08642407516072 0.13438556215338 0.65071906599787 39.098 > 31 32 K 0.34821637697164 0.34821637697164 0.65178362302836 39.098 > 32 33 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 33 34 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 34 35 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 35 36 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 36 37 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 41 S 0.34521562849432 0.09624938895973 0.61046640055962 32.065 > 41 42 S 0.39939668509936 0.60060331490064 0.60060331490064 32.065 > 42 43 S 0.88953359944038 0.59624938895973 0.15478437150568 32.065 > 43 44 S 0.15478437150568 0.88953359944038 0.59624938895973 32.065 > 44 45 S 0.39939668509936 0.39939668509936 0.39939668509936 32.065 > 45 46 S 0.10060331490064 0.89939668509936 0.10060331490064 32.065 > 46 47 S 0.84521562849432 0.11046640055962 0.59624938895973 32.065 > 47 48 S 0.61046640055962 0.65478437150568 0.90375061104027 32.065 > 48 49 S 0.59624938895973 0.15478437150568 0.88953359944038 32.065 > 49 50 S 0.84521562849432 0.88953359944038 0.40375061104027 32.065 > 50 51 S 0.38953359944038 0.34521562849432 0.90375061104027 32.065 > 51 52 S 0.61046640055962 0.34521562849432 0.09624938895973 32.065 > 52 53 S 0.09624938895973 0.38953359944038 0.65478437150568 32.065 > 53 54 S 0.11046640055962 0.40375061104027 0.15478437150568 32.065 > 54 55 S 0.65478437150568 0.90375061104027 0.61046640055962 32.065 > 55 56 S 0.40375061104027 0.84521562849432 0.88953359944038 32.065 > 56 57 S 0.11046640055962 0.59624938895973 0.84521562849432 32.065 > 57 58 S 0.90375061104027 0.61046640055962 0.65478437150568 32.065 > 58 59 S 0.89939668509936 0.89939668509936 0.89939668509936 32.065 > 59 60 S 0.09624938895973 0.61046640055962 0.34521562849432 32.065 > 60 61 S 0.38953359944038 0.65478437150568 0.09624938895973 32.065 > 61 62 S 0.89939668509936 0.10060331490064 0.10060331490064 32.065 > 62 63 S 0.15478437150568 0.11046640055962 0.40375061104027 32.065 > 63 64 S 0.60060331490064 0.39939668509936 0.60060331490064 32.065 > 64 65 S 0.40375061104027 0.15478437150568 0.11046640055962 32.065 > 65 66 S 0.60060331490064 0.60060331490064 0.39939668509936 32.065 > 66 67 S 0.34521562849432 0.90375061104027 0.38953359944038 32.065 > 67 68 S 0.88953359944038 0.40375061104027 0.84521562849432 32.065 > 68 69 S 0.59624938895973 0.84521562849432 0.11046640055962 32.065 > 69 70 S 0.90375061104027 0.38953359944038 0.34521562849432 32.065 > 70 71 S 0.65478437150568 0.09624938895973 0.38953359944038 32.065 > 71 72 S 0.10060331490064 0.10060331490064 0.89939668509936 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5299349 0.0000000 0.0000000 0.0000000 3.5299349 0.0000000 0.0000000 0.0000000 3.5299349 -------------------------- Born effective charges -------------------------- 1 K 1.1372821 -0.0466302 -0.0429421 -0.1598547 1.1714963 0.0087419 -0.1722508 0.1620025 1.1317681 2 K 1.1714963 -0.0087419 0.1598547 -0.1620025 1.1317681 -0.1722508 0.0466302 -0.0429421 1.1372821 3 K 1.1317681 -0.1620025 0.1722508 -0.0087419 1.1714963 -0.1598547 0.0429421 -0.0466302 1.1372821 4 K 1.1682409 0.0255205 0.1597899 0.1597899 1.1682409 0.0255205 0.0255205 0.1597899 1.1682409 5 K 1.1682409 -0.1597899 -0.0255205 -0.0255205 1.1682409 0.1597899 -0.1597899 0.0255205 1.1682409 6 K 1.1372821 -0.0466302 0.0429421 -0.1598547 1.1714963 -0.0087419 0.1722508 -0.1620025 1.1317681 7 K 1.1372821 0.0429421 0.0466302 0.1722508 1.1317681 0.1620025 0.1598547 0.0087419 1.1714963 8 K 1.1317681 -0.1722508 0.1620025 -0.0429421 1.1372821 -0.0466302 0.0087419 -0.1598547 1.1714963 9 K 1.1714963 0.0087419 0.1598547 0.1620025 1.1317681 0.1722508 0.0466302 0.0429421 1.1372821 10 K 1.1714963 0.1598547 -0.0087419 0.0466302 1.1372821 -0.0429421 -0.1620025 -0.1722508 1.1317681 11 K 1.1682409 -0.1597899 0.0255205 -0.0255205 1.1682409 -0.1597899 0.1597899 -0.0255205 1.1682409 12 K 1.1714963 -0.0087419 -0.1598547 -0.1620025 1.1317681 0.1722508 -0.0466302 0.0429421 1.1372821 13 K 1.1682409 -0.0255205 -0.1597899 -0.1597899 1.1682409 0.0255205 -0.0255205 0.1597899 1.1682409 14 K 1.1714963 -0.1598547 0.0087419 -0.0466302 1.1372821 -0.0429421 0.1620025 -0.1722508 1.1317681 15 K 1.1372821 -0.0429421 0.0466302 -0.1722508 1.1317681 -0.1620025 0.1598547 -0.0087419 1.1714963 16 K 1.1714963 0.0087419 -0.1598547 0.1620025 1.1317681 -0.1722508 -0.0466302 -0.0429421 1.1372821 17 K 1.1682409 0.1597899 0.0255205 0.0255205 1.1682409 0.1597899 0.1597899 0.0255205 1.1682409 18 K 1.1682409 0.0255205 -0.1597899 0.1597899 1.1682409 -0.0255205 -0.0255205 -0.1597899 1.1682409 19 K 1.1372821 0.0466302 -0.0429421 0.1598547 1.1714963 -0.0087419 -0.1722508 -0.1620025 1.1317681 20 K 1.1714963 0.1598547 0.0087419 0.0466302 1.1372821 0.0429421 0.1620025 0.1722508 1.1317681 21 K 1.1714963 -0.1598547 -0.0087419 -0.0466302 1.1372821 0.0429421 -0.1620025 0.1722508 1.1317681 22 K 1.1317681 0.1620025 0.1722508 0.0087419 1.1714963 0.1598547 0.0429421 0.0466302 1.1372821 23 K 1.1317681 0.1722508 -0.1620025 0.0429421 1.1372821 -0.0466302 -0.0087419 -0.1598547 1.1714963 24 K 1.1372821 0.0466302 0.0429421 0.1598547 1.1714963 0.0087419 0.1722508 0.1620025 1.1317681 25 K 1.1372821 0.0429421 -0.0466302 0.1722508 1.1317681 -0.1620025 -0.1598547 -0.0087419 1.1714963 26 K 1.1372821 -0.0429421 -0.0466302 -0.1722508 1.1317681 0.1620025 -0.1598547 0.0087419 1.1714963 27 K 1.1682409 -0.0255205 0.1597899 -0.1597899 1.1682409 -0.0255205 0.0255205 -0.1597899 1.1682409 28 K 1.1317681 0.1620025 -0.1722508 0.0087419 1.1714963 -0.1598547 -0.0429421 -0.0466302 1.1372821 29 K 1.1317681 0.1722508 0.1620025 0.0429421 1.1372821 0.0466302 0.0087419 0.1598547 1.1714963 30 K 1.1317681 -0.1620025 -0.1722508 -0.0087419 1.1714963 0.1598547 -0.0429421 0.0466302 1.1372821 31 K 1.1317681 -0.1722508 -0.1620025 -0.0429421 1.1372821 0.0466302 -0.0087419 0.1598547 1.1714963 32 K 1.1682409 0.1597899 -0.0255205 0.0255205 1.1682409 -0.1597899 -0.1597899 -0.0255205 1.1682409 33 Ge 2.5158819 -0.0000000 0.0554152 -0.0000000 2.2962824 0.0000000 -0.0554152 0.0000000 2.5158819 34 Ge 2.5158819 0.0554152 0.0000000 -0.0554152 2.5158819 0.0000000 0.0000000 0.0000000 2.2962824 35 Ge 2.5158819 -0.0554152 0.0000000 0.0554152 2.5158819 0.0000000 0.0000000 0.0000000 2.2962824 36 Ge 2.2962824 -0.0000000 0.0000000 -0.0000000 2.5158819 0.0554152 0.0000000 -0.0554152 2.5158819 37 Ge 2.5158819 -0.0000000 -0.0554152 -0.0000000 2.2962824 0.0000000 0.0554152 0.0000000 2.5158819 38 Ge 2.2962824 -0.0000000 0.0000000 -0.0000000 2.5158819 -0.0554152 0.0000000 0.0554152 2.5158819 39 Ge 2.3557497 -0.0000000 0.0000000 -0.0000000 2.3557497 0.0000000 0.0000000 0.0000000 2.3557497 40 Ge 2.3557497 -0.0000000 0.0000000 -0.0000000 2.3557497 0.0000000 0.0000000 0.0000000 2.3557497 41 S -1.7313705 -0.4029865 -0.4308306 -0.4106347 -1.7375150 -0.4271942 -0.4186339 -0.5121047 -1.8351772 42 S -1.7256737 0.4063745 0.3943064 0.3943064 -1.7256737 -0.4063745 0.4063745 -0.3943064 -1.7256737 43 S -1.8351772 0.5121047 -0.4186339 0.4271942 -1.7375150 0.4106347 -0.4308306 0.4029865 -1.7313705 44 S -1.7313705 -0.4308306 0.4029865 -0.4186339 -1.8351772 0.5121047 0.4106347 0.4271942 -1.7375150 45 S -1.7256737 -0.4063745 -0.3943064 -0.3943064 -1.7256737 -0.4063745 -0.4063745 -0.3943064 -1.7256737 46 S -1.7256737 0.3943064 -0.4063745 0.4063745 -1.7256737 0.3943064 -0.3943064 0.4063745 -1.7256737 47 S -1.7313705 -0.4308306 -0.4029865 -0.4186339 -1.8351772 -0.5121047 -0.4106347 -0.4271942 -1.7375150 48 S -1.8351772 0.4186339 0.5121047 0.4308306 -1.7313705 -0.4029865 0.4271942 -0.4106347 -1.7375150 49 S -1.7375150 0.4106347 0.4271942 0.4029865 -1.7313705 -0.4308306 0.5121047 -0.4186339 -1.8351772 50 S -1.7313705 0.4308306 0.4029865 0.4186339 -1.8351772 -0.5121047 0.4106347 -0.4271942 -1.7375150 51 S -1.8351772 0.4186339 -0.5121047 0.4308306 -1.7313705 0.4029865 -0.4271942 0.4106347 -1.7375150 52 S -1.8351772 -0.4186339 -0.5121047 -0.4308306 -1.7313705 -0.4029865 -0.4271942 -0.4106347 -1.7375150 53 S -1.7375150 0.4271942 0.4106347 0.5121047 -1.8351772 -0.4186339 0.4029865 -0.4308306 -1.7313705 54 S -1.8351772 0.5121047 0.4186339 0.4271942 -1.7375150 -0.4106347 0.4308306 -0.4029865 -1.7313705 55 S -1.7313705 -0.4029865 0.4308306 -0.4106347 -1.7375150 0.4271942 0.4186339 0.5121047 -1.8351772 56 S -1.7375150 0.4106347 -0.4271942 0.4029865 -1.7313705 0.4308306 -0.5121047 0.4186339 -1.8351772 57 S -1.8351772 -0.5121047 -0.4186339 -0.4271942 -1.7375150 -0.4106347 -0.4308306 -0.4029865 -1.7313705 58 S -1.7375150 0.4271942 -0.4106347 0.5121047 -1.8351772 0.4186339 -0.4029865 0.4308306 -1.7313705 59 S -1.7256737 -0.3943064 -0.4063745 -0.4063745 -1.7256737 -0.3943064 -0.3943064 -0.4063745 -1.7256737 60 S -1.7375150 -0.4271942 -0.4106347 -0.5121047 -1.8351772 -0.4186339 -0.4029865 -0.4308306 -1.7313705 61 S -1.8351772 -0.4186339 0.5121047 -0.4308306 -1.7313705 0.4029865 0.4271942 0.4106347 -1.7375150 62 S -1.7256737 0.3943064 0.4063745 0.4063745 -1.7256737 -0.3943064 0.3943064 -0.4063745 -1.7256737 63 S -1.7313705 0.4308306 -0.4029865 0.4186339 -1.8351772 0.5121047 -0.4106347 0.4271942 -1.7375150 64 S -1.7256737 0.4063745 -0.3943064 0.3943064 -1.7256737 0.4063745 -0.4063745 0.3943064 -1.7256737 65 S -1.7375150 -0.4106347 0.4271942 -0.4029865 -1.7313705 0.4308306 0.5121047 0.4186339 -1.8351772 66 S -1.7256737 -0.4063745 0.3943064 -0.3943064 -1.7256737 0.4063745 0.4063745 0.3943064 -1.7256737 67 S -1.7313705 0.4029865 0.4308306 0.4106347 -1.7375150 -0.4271942 0.4186339 -0.5121047 -1.8351772 68 S -1.8351772 -0.5121047 0.4186339 -0.4271942 -1.7375150 0.4106347 0.4308306 0.4029865 -1.7313705 69 S -1.7375150 -0.4106347 -0.4271942 -0.4029865 -1.7313705 -0.4308306 -0.5121047 -0.4186339 -1.8351772 70 S -1.7375150 -0.4271942 0.4106347 -0.5121047 -1.8351772 0.4186339 0.4029865 0.4308306 -1.7313705 71 S -1.7313705 0.4029865 -0.4308306 0.4106347 -1.7375150 0.4271942 -0.4186339 0.5121047 -1.8351772 72 S -1.7256737 -0.3943064 0.4063745 -0.4063745 -1.7256737 0.3943064 0.3943064 0.4063745 -1.7256737 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 4, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 42, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxy) -0.00000000 (xzy) -0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:41:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:41:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.752550530000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.752550530000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.752550530000001 Atomic positions (fractional): 1 K 0.86561443784662 0.65071906599787 0.91357592483928 39.098 2 K 0.65071906599787 0.08642407516072 0.13438556215338 39.098 3 K 0.41357592483928 0.84928093400213 0.63438556215338 39.098 4 K 0.15178362302835 0.15178362302835 0.15178362302835 39.098 5 K 0.65178362302836 0.34821637697164 0.34821637697164 39.098 6 K 0.13438556215338 0.34928093400213 0.91357592483928 39.098 7 K 0.36561443784662 0.58642407516072 0.84928093400213 39.098 8 K 0.91357592483928 0.86561443784662 0.65071906599787 39.098 9 K 0.34928093400213 0.08642407516072 0.86561443784662 39.098 10 K 0.15071906599787 0.63438556215338 0.58642407516072 39.098 11 K 0.34821637697164 0.65178362302836 0.34821637697164 39.098 12 K 0.34928093400213 0.91357592483928 0.13438556215338 39.098 13 K 0.15178362302835 0.84821637697164 0.84821637697164 39.098 14 K 0.15071906599787 0.36561443784662 0.41357592483928 39.098 15 K 0.63438556215338 0.58642407516072 0.15071906599787 39.098 16 K 0.65071906599787 0.91357592483928 0.86561443784662 39.098 17 K 0.65178362302836 0.65178362302836 0.65178362302836 39.098 18 K 0.84821637697164 0.84821637697164 0.15178362302835 39.098 19 K 0.13438556215338 0.65071906599787 0.08642407516072 39.098 20 K 0.84928093400213 0.36561443784662 0.58642407516072 39.098 21 K 0.84928093400213 0.63438556215338 0.41357592483928 39.098 22 K 0.58642407516072 0.84928093400213 0.36561443784662 39.098 23 K 0.91357592483928 0.13438556215338 0.34928093400213 39.098 24 K 0.86561443784662 0.34928093400213 0.08642407516072 39.098 25 K 0.63438556215338 0.41357592483928 0.84928093400213 39.098 26 K 0.36561443784662 0.41357592483928 0.15071906599787 39.098 27 K 0.84821637697164 0.15178362302835 0.84821637697164 39.098 28 K 0.41357592483928 0.15071906599787 0.36561443784662 39.098 29 K 0.08642407516072 0.86561443784662 0.34928093400213 39.098 30 K 0.58642407516072 0.15071906599787 0.63438556215338 39.098 31 K 0.08642407516072 0.13438556215338 0.65071906599787 39.098 32 K 0.34821637697164 0.34821637697164 0.65178362302836 39.098 33 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 34 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 35 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 36 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 37 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 41 S 0.34521562849432 0.09624938895973 0.61046640055962 32.065 42 S 0.39939668509936 0.60060331490064 0.60060331490064 32.065 43 S 0.88953359944038 0.59624938895973 0.15478437150568 32.065 44 S 0.15478437150568 0.88953359944038 0.59624938895973 32.065 45 S 0.39939668509936 0.39939668509936 0.39939668509936 32.065 46 S 0.10060331490064 0.89939668509936 0.10060331490064 32.065 47 S 0.84521562849432 0.11046640055962 0.59624938895973 32.065 48 S 0.61046640055962 0.65478437150568 0.90375061104027 32.065 49 S 0.59624938895973 0.15478437150568 0.88953359944038 32.065 50 S 0.84521562849432 0.88953359944038 0.40375061104027 32.065 51 S 0.38953359944038 0.34521562849432 0.90375061104027 32.065 52 S 0.61046640055962 0.34521562849432 0.09624938895973 32.065 53 S 0.09624938895973 0.38953359944038 0.65478437150568 32.065 54 S 0.11046640055962 0.40375061104027 0.15478437150568 32.065 55 S 0.65478437150568 0.90375061104027 0.61046640055962 32.065 56 S 0.40375061104027 0.84521562849432 0.88953359944038 32.065 57 S 0.11046640055962 0.59624938895973 0.84521562849432 32.065 58 S 0.90375061104027 0.61046640055962 0.65478437150568 32.065 59 S 0.89939668509936 0.89939668509936 0.89939668509936 32.065 60 S 0.09624938895973 0.61046640055962 0.34521562849432 32.065 61 S 0.38953359944038 0.65478437150568 0.09624938895973 32.065 62 S 0.89939668509936 0.10060331490064 0.10060331490064 32.065 63 S 0.15478437150568 0.11046640055962 0.40375061104027 32.065 64 S 0.60060331490064 0.39939668509936 0.60060331490064 32.065 65 S 0.40375061104027 0.15478437150568 0.11046640055962 32.065 66 S 0.60060331490064 0.60060331490064 0.39939668509936 32.065 67 S 0.34521562849432 0.90375061104027 0.38953359944038 32.065 68 S 0.88953359944038 0.40375061104027 0.84521562849432 32.065 69 S 0.59624938895973 0.84521562849432 0.11046640055962 32.065 70 S 0.90375061104027 0.38953359944038 0.34521562849432 32.065 71 S 0.65478437150568 0.09624938895973 0.38953359944038 32.065 72 S 0.10060331490064 0.10060331490064 0.89939668509936 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.752550530000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.752550530000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.752550530000001 Atomic positions (fractional): 1 K 0.86561443784662 0.65071906599787 0.91357592483928 39.098 > 1 2 K 0.65071906599787 0.08642407516072 0.13438556215338 39.098 > 2 3 K 0.41357592483928 0.84928093400213 0.63438556215338 39.098 > 3 4 K 0.15178362302835 0.15178362302835 0.15178362302835 39.098 > 4 5 K 0.65178362302836 0.34821637697164 0.34821637697164 39.098 > 5 6 K 0.13438556215338 0.34928093400213 0.91357592483928 39.098 > 6 7 K 0.36561443784662 0.58642407516072 0.84928093400213 39.098 > 7 8 K 0.91357592483928 0.86561443784662 0.65071906599787 39.098 > 8 9 K 0.34928093400213 0.08642407516072 0.86561443784662 39.098 > 9 10 K 0.15071906599787 0.63438556215338 0.58642407516072 39.098 > 10 11 K 0.34821637697164 0.65178362302836 0.34821637697164 39.098 > 11 12 K 0.34928093400213 0.91357592483928 0.13438556215338 39.098 > 12 13 K 0.15178362302835 0.84821637697164 0.84821637697164 39.098 > 13 14 K 0.15071906599787 0.36561443784662 0.41357592483928 39.098 > 14 15 K 0.63438556215338 0.58642407516072 0.15071906599787 39.098 > 15 16 K 0.65071906599787 0.91357592483928 0.86561443784662 39.098 > 16 17 K 0.65178362302836 0.65178362302836 0.65178362302836 39.098 > 17 18 K 0.84821637697164 0.84821637697164 0.15178362302835 39.098 > 18 19 K 0.13438556215338 0.65071906599787 0.08642407516072 39.098 > 19 20 K 0.84928093400213 0.36561443784662 0.58642407516072 39.098 > 20 21 K 0.84928093400213 0.63438556215338 0.41357592483928 39.098 > 21 22 K 0.58642407516072 0.84928093400213 0.36561443784662 39.098 > 22 23 K 0.91357592483928 0.13438556215338 0.34928093400213 39.098 > 23 24 K 0.86561443784662 0.34928093400213 0.08642407516072 39.098 > 24 25 K 0.63438556215338 0.41357592483928 0.84928093400213 39.098 > 25 26 K 0.36561443784662 0.41357592483928 0.15071906599787 39.098 > 26 27 K 0.84821637697164 0.15178362302835 0.84821637697164 39.098 > 27 28 K 0.41357592483928 0.15071906599787 0.36561443784662 39.098 > 28 29 K 0.08642407516072 0.86561443784662 0.34928093400213 39.098 > 29 30 K 0.58642407516072 0.15071906599787 0.63438556215338 39.098 > 30 31 K 0.08642407516072 0.13438556215338 0.65071906599787 39.098 > 31 32 K 0.34821637697164 0.34821637697164 0.65178362302836 39.098 > 32 33 Ge 0.50000000000000 0.25000000000000 0.00000000000000 72.640 > 33 34 Ge 0.00000000000000 0.50000000000000 0.75000000000000 72.640 > 34 35 Ge 0.00000000000000 0.50000000000000 0.25000000000000 72.640 > 35 36 Ge 0.75000000000000 0.00000000000000 0.50000000000000 72.640 > 36 37 Ge 0.50000000000000 0.75000000000000 0.00000000000000 72.640 > 37 38 Ge 0.25000000000000 0.00000000000000 0.50000000000000 72.640 > 38 39 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 39 40 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 40 41 S 0.34521562849432 0.09624938895973 0.61046640055962 32.065 > 41 42 S 0.39939668509936 0.60060331490064 0.60060331490064 32.065 > 42 43 S 0.88953359944038 0.59624938895973 0.15478437150568 32.065 > 43 44 S 0.15478437150568 0.88953359944038 0.59624938895973 32.065 > 44 45 S 0.39939668509936 0.39939668509936 0.39939668509936 32.065 > 45 46 S 0.10060331490064 0.89939668509936 0.10060331490064 32.065 > 46 47 S 0.84521562849432 0.11046640055962 0.59624938895973 32.065 > 47 48 S 0.61046640055962 0.65478437150568 0.90375061104027 32.065 > 48 49 S 0.59624938895973 0.15478437150568 0.88953359944038 32.065 > 49 50 S 0.84521562849432 0.88953359944038 0.40375061104027 32.065 > 50 51 S 0.38953359944038 0.34521562849432 0.90375061104027 32.065 > 51 52 S 0.61046640055962 0.34521562849432 0.09624938895973 32.065 > 52 53 S 0.09624938895973 0.38953359944038 0.65478437150568 32.065 > 53 54 S 0.11046640055962 0.40375061104027 0.15478437150568 32.065 > 54 55 S 0.65478437150568 0.90375061104027 0.61046640055962 32.065 > 55 56 S 0.40375061104027 0.84521562849432 0.88953359944038 32.065 > 56 57 S 0.11046640055962 0.59624938895973 0.84521562849432 32.065 > 57 58 S 0.90375061104027 0.61046640055962 0.65478437150568 32.065 > 58 59 S 0.89939668509936 0.89939668509936 0.89939668509936 32.065 > 59 60 S 0.09624938895973 0.61046640055962 0.34521562849432 32.065 > 60 61 S 0.38953359944038 0.65478437150568 0.09624938895973 32.065 > 61 62 S 0.89939668509936 0.10060331490064 0.10060331490064 32.065 > 62 63 S 0.15478437150568 0.11046640055962 0.40375061104027 32.065 > 63 64 S 0.60060331490064 0.39939668509936 0.60060331490064 32.065 > 64 65 S 0.40375061104027 0.15478437150568 0.11046640055962 32.065 > 65 66 S 0.60060331490064 0.60060331490064 0.39939668509936 32.065 > 66 67 S 0.34521562849432 0.90375061104027 0.38953359944038 32.065 > 67 68 S 0.88953359944038 0.40375061104027 0.84521562849432 32.065 > 68 69 S 0.59624938895973 0.84521562849432 0.11046640055962 32.065 > 69 70 S 0.90375061104027 0.38953359944038 0.34521562849432 32.065 > 70 71 S 0.65478437150568 0.09624938895973 0.38953359944038 32.065 > 71 72 S 0.10060331490064 0.10060331490064 0.89939668509936 32.065 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5299349 0.0000000 0.0000000 0.0000000 3.5299349 0.0000000 0.0000000 0.0000000 3.5299349 -------------------------- Born effective charges -------------------------- 1 K 1.1372821 -0.0466302 -0.0429421 -0.1598547 1.1714963 0.0087419 -0.1722508 0.1620025 1.1317681 2 K 1.1714963 -0.0087419 0.1598547 -0.1620025 1.1317681 -0.1722508 0.0466302 -0.0429421 1.1372821 3 K 1.1317681 -0.1620025 0.1722508 -0.0087419 1.1714963 -0.1598547 0.0429421 -0.0466302 1.1372821 4 K 1.1682409 0.0255205 0.1597899 0.1597899 1.1682409 0.0255205 0.0255205 0.1597899 1.1682409 5 K 1.1682409 -0.1597899 -0.0255205 -0.0255205 1.1682409 0.1597899 -0.1597899 0.0255205 1.1682409 6 K 1.1372821 -0.0466302 0.0429421 -0.1598547 1.1714963 -0.0087419 0.1722508 -0.1620025 1.1317681 7 K 1.1372821 0.0429421 0.0466302 0.1722508 1.1317681 0.1620025 0.1598547 0.0087419 1.1714963 8 K 1.1317681 -0.1722508 0.1620025 -0.0429421 1.1372821 -0.0466302 0.0087419 -0.1598547 1.1714963 9 K 1.1714963 0.0087419 0.1598547 0.1620025 1.1317681 0.1722508 0.0466302 0.0429421 1.1372821 10 K 1.1714963 0.1598547 -0.0087419 0.0466302 1.1372821 -0.0429421 -0.1620025 -0.1722508 1.1317681 11 K 1.1682409 -0.1597899 0.0255205 -0.0255205 1.1682409 -0.1597899 0.1597899 -0.0255205 1.1682409 12 K 1.1714963 -0.0087419 -0.1598547 -0.1620025 1.1317681 0.1722508 -0.0466302 0.0429421 1.1372821 13 K 1.1682409 -0.0255205 -0.1597899 -0.1597899 1.1682409 0.0255205 -0.0255205 0.1597899 1.1682409 14 K 1.1714963 -0.1598547 0.0087419 -0.0466302 1.1372821 -0.0429421 0.1620025 -0.1722508 1.1317681 15 K 1.1372821 -0.0429421 0.0466302 -0.1722508 1.1317681 -0.1620025 0.1598547 -0.0087419 1.1714963 16 K 1.1714963 0.0087419 -0.1598547 0.1620025 1.1317681 -0.1722508 -0.0466302 -0.0429421 1.1372821 17 K 1.1682409 0.1597899 0.0255205 0.0255205 1.1682409 0.1597899 0.1597899 0.0255205 1.1682409 18 K 1.1682409 0.0255205 -0.1597899 0.1597899 1.1682409 -0.0255205 -0.0255205 -0.1597899 1.1682409 19 K 1.1372821 0.0466302 -0.0429421 0.1598547 1.1714963 -0.0087419 -0.1722508 -0.1620025 1.1317681 20 K 1.1714963 0.1598547 0.0087419 0.0466302 1.1372821 0.0429421 0.1620025 0.1722508 1.1317681 21 K 1.1714963 -0.1598547 -0.0087419 -0.0466302 1.1372821 0.0429421 -0.1620025 0.1722508 1.1317681 22 K 1.1317681 0.1620025 0.1722508 0.0087419 1.1714963 0.1598547 0.0429421 0.0466302 1.1372821 23 K 1.1317681 0.1722508 -0.1620025 0.0429421 1.1372821 -0.0466302 -0.0087419 -0.1598547 1.1714963 24 K 1.1372821 0.0466302 0.0429421 0.1598547 1.1714963 0.0087419 0.1722508 0.1620025 1.1317681 25 K 1.1372821 0.0429421 -0.0466302 0.1722508 1.1317681 -0.1620025 -0.1598547 -0.0087419 1.1714963 26 K 1.1372821 -0.0429421 -0.0466302 -0.1722508 1.1317681 0.1620025 -0.1598547 0.0087419 1.1714963 27 K 1.1682409 -0.0255205 0.1597899 -0.1597899 1.1682409 -0.0255205 0.0255205 -0.1597899 1.1682409 28 K 1.1317681 0.1620025 -0.1722508 0.0087419 1.1714963 -0.1598547 -0.0429421 -0.0466302 1.1372821 29 K 1.1317681 0.1722508 0.1620025 0.0429421 1.1372821 0.0466302 0.0087419 0.1598547 1.1714963 30 K 1.1317681 -0.1620025 -0.1722508 -0.0087419 1.1714963 0.1598547 -0.0429421 0.0466302 1.1372821 31 K 1.1317681 -0.1722508 -0.1620025 -0.0429421 1.1372821 0.0466302 -0.0087419 0.1598547 1.1714963 32 K 1.1682409 0.1597899 -0.0255205 0.0255205 1.1682409 -0.1597899 -0.1597899 -0.0255205 1.1682409 33 Ge 2.5158819 -0.0000000 0.0554152 -0.0000000 2.2962824 0.0000000 -0.0554152 0.0000000 2.5158819 34 Ge 2.5158819 0.0554152 0.0000000 -0.0554152 2.5158819 0.0000000 0.0000000 0.0000000 2.2962824 35 Ge 2.5158819 -0.0554152 0.0000000 0.0554152 2.5158819 0.0000000 0.0000000 0.0000000 2.2962824 36 Ge 2.2962824 -0.0000000 0.0000000 -0.0000000 2.5158819 0.0554152 0.0000000 -0.0554152 2.5158819 37 Ge 2.5158819 -0.0000000 -0.0554152 -0.0000000 2.2962824 0.0000000 0.0554152 0.0000000 2.5158819 38 Ge 2.2962824 -0.0000000 0.0000000 -0.0000000 2.5158819 -0.0554152 0.0000000 0.0554152 2.5158819 39 Ge 2.3557497 -0.0000000 0.0000000 -0.0000000 2.3557497 0.0000000 0.0000000 0.0000000 2.3557497 40 Ge 2.3557497 -0.0000000 0.0000000 -0.0000000 2.3557497 0.0000000 0.0000000 0.0000000 2.3557497 41 S -1.7313705 -0.4029865 -0.4308306 -0.4106347 -1.7375150 -0.4271942 -0.4186339 -0.5121047 -1.8351772 42 S -1.7256737 0.4063745 0.3943064 0.3943064 -1.7256737 -0.4063745 0.4063745 -0.3943064 -1.7256737 43 S -1.8351772 0.5121047 -0.4186339 0.4271942 -1.7375150 0.4106347 -0.4308306 0.4029865 -1.7313705 44 S -1.7313705 -0.4308306 0.4029865 -0.4186339 -1.8351772 0.5121047 0.4106347 0.4271942 -1.7375150 45 S -1.7256737 -0.4063745 -0.3943064 -0.3943064 -1.7256737 -0.4063745 -0.4063745 -0.3943064 -1.7256737 46 S -1.7256737 0.3943064 -0.4063745 0.4063745 -1.7256737 0.3943064 -0.3943064 0.4063745 -1.7256737 47 S -1.7313705 -0.4308306 -0.4029865 -0.4186339 -1.8351772 -0.5121047 -0.4106347 -0.4271942 -1.7375150 48 S -1.8351772 0.4186339 0.5121047 0.4308306 -1.7313705 -0.4029865 0.4271942 -0.4106347 -1.7375150 49 S -1.7375150 0.4106347 0.4271942 0.4029865 -1.7313705 -0.4308306 0.5121047 -0.4186339 -1.8351772 50 S -1.7313705 0.4308306 0.4029865 0.4186339 -1.8351772 -0.5121047 0.4106347 -0.4271942 -1.7375150 51 S -1.8351772 0.4186339 -0.5121047 0.4308306 -1.7313705 0.4029865 -0.4271942 0.4106347 -1.7375150 52 S -1.8351772 -0.4186339 -0.5121047 -0.4308306 -1.7313705 -0.4029865 -0.4271942 -0.4106347 -1.7375150 53 S -1.7375150 0.4271942 0.4106347 0.5121047 -1.8351772 -0.4186339 0.4029865 -0.4308306 -1.7313705 54 S -1.8351772 0.5121047 0.4186339 0.4271942 -1.7375150 -0.4106347 0.4308306 -0.4029865 -1.7313705 55 S -1.7313705 -0.4029865 0.4308306 -0.4106347 -1.7375150 0.4271942 0.4186339 0.5121047 -1.8351772 56 S -1.7375150 0.4106347 -0.4271942 0.4029865 -1.7313705 0.4308306 -0.5121047 0.4186339 -1.8351772 57 S -1.8351772 -0.5121047 -0.4186339 -0.4271942 -1.7375150 -0.4106347 -0.4308306 -0.4029865 -1.7313705 58 S -1.7375150 0.4271942 -0.4106347 0.5121047 -1.8351772 0.4186339 -0.4029865 0.4308306 -1.7313705 59 S -1.7256737 -0.3943064 -0.4063745 -0.4063745 -1.7256737 -0.3943064 -0.3943064 -0.4063745 -1.7256737 60 S -1.7375150 -0.4271942 -0.4106347 -0.5121047 -1.8351772 -0.4186339 -0.4029865 -0.4308306 -1.7313705 61 S -1.8351772 -0.4186339 0.5121047 -0.4308306 -1.7313705 0.4029865 0.4271942 0.4106347 -1.7375150 62 S -1.7256737 0.3943064 0.4063745 0.4063745 -1.7256737 -0.3943064 0.3943064 -0.4063745 -1.7256737 63 S -1.7313705 0.4308306 -0.4029865 0.4186339 -1.8351772 0.5121047 -0.4106347 0.4271942 -1.7375150 64 S -1.7256737 0.4063745 -0.3943064 0.3943064 -1.7256737 0.4063745 -0.4063745 0.3943064 -1.7256737 65 S -1.7375150 -0.4106347 0.4271942 -0.4029865 -1.7313705 0.4308306 0.5121047 0.4186339 -1.8351772 66 S -1.7256737 -0.4063745 0.3943064 -0.3943064 -1.7256737 0.4063745 0.4063745 0.3943064 -1.7256737 67 S -1.7313705 0.4029865 0.4308306 0.4106347 -1.7375150 -0.4271942 0.4186339 -0.5121047 -1.8351772 68 S -1.8351772 -0.5121047 0.4186339 -0.4271942 -1.7375150 0.4106347 0.4308306 0.4029865 -1.7313705 69 S -1.7375150 -0.4106347 -0.4271942 -0.4029865 -1.7313705 -0.4308306 -0.5121047 -0.4186339 -1.8351772 70 S -1.7375150 -0.4271942 0.4106347 -0.5121047 -1.8351772 0.4186339 0.4029865 0.4308306 -1.7313705 71 S -1.7313705 0.4029865 -0.4308306 0.4106347 -1.7375150 0.4271942 -0.4186339 0.5121047 -1.8351772 72 S -1.7256737 -0.3943064 0.4063745 -0.4063745 -1.7256737 0.3943064 0.3943064 0.4063745 -1.7256737 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxy) -0.00000000 (xzy) -0.00000000 (xyz) Max drift of fc2: 0.00000000 (zx) 0.00000000 (xz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.33, Number of G-points: 305, Lambda: 0.06 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 -0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 -0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.629 ( -0.000 -0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 -0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.943 ( -0.000 -0.000 0.000) 0.000 1.943 ( -0.000 0.000 0.000) 0.000 1.943 ( -0.000 -0.000 0.000) 0.000 2.152 ( 0.000 -0.000 0.000) 0.000 2.152 ( 0.000 -0.000 0.000) 0.000 2.183 ( -0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 -0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 -0.000 0.000) 0.000 2.231 ( 0.000 -0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.274 ( -0.000 -0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 -0.000 0.000) 0.000 2.417 ( 0.000 -0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 -0.000 0.000) 0.000 2.471 ( 0.000 -0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.524 ( -0.000 -0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 -0.000 0.000) 0.000 2.528 ( -0.000 -0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.577 ( -0.000 -0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 -0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 -0.000 0.000) 0.000 2.633 ( 0.000 -0.000 0.000) 0.000 2.633 ( -0.000 -0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.809 ( -0.000 -0.000 0.000) 0.000 2.809 ( 0.000 -0.000 0.000) 0.000 2.824 ( -0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 -0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 -0.000 0.000) 0.000 2.876 ( 0.000 -0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 -0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.991 ( -0.000 -0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 -0.000 0.000) 0.000 3.068 ( 0.000 -0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.120 ( -0.000 -0.000 0.000) 0.000 3.120 ( 0.000 -0.000 0.000) 0.000 3.174 ( -0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 -0.000 0.000) 0.000 3.341 ( 0.000 -0.000 0.000) 0.000 3.341 ( -0.000 -0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.372 ( -0.000 -0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.395 ( -0.000 -0.000 0.000) 0.000 3.437 ( 0.000 -0.000 0.000) 0.000 3.437 ( -0.000 -0.000 0.000) 0.000 3.437 ( -0.000 -0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.661 ( -0.000 -0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.790 ( -0.000 -0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.833 ( -0.000 -0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 -0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 -0.000 0.000) 0.000 3.897 ( 0.000 -0.000 0.000) 0.000 3.930 ( -0.000 -0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 3.984 ( -0.000 0.000 0.000) 0.000 3.984 ( 0.000 -0.000 0.000) 0.000 3.984 ( -0.000 -0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 -0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.244 ( 0.000 0.000 0.000) 0.000 4.244 ( -0.000 -0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 -0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 -0.000 0.000) 0.000 4.311 ( 0.000 -0.000 0.000) 0.000 4.311 ( 0.000 -0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 -0.000 0.000) 0.000 4.341 ( 0.000 -0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.435 ( -0.000 -0.000 0.000) 0.000 4.435 ( -0.000 -0.000 0.000) 0.000 4.616 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 4.899 ( -0.000 0.000 0.000) 0.000 4.994 ( 0.000 -0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 5.005 ( 0.000 -0.000 0.000) 0.000 5.012 ( -0.000 0.000 0.000) 0.000 5.012 ( 0.000 0.000 0.000) 0.000 5.157 ( -0.000 0.000 0.000) 0.000 5.157 ( 0.000 -0.000 0.000) 0.000 5.167 ( -0.000 -0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.167 ( -0.000 -0.000 0.000) 0.000 5.319 ( -0.000 -0.000 0.000) 0.000 5.327 ( -0.000 -0.000 0.000) 0.000 5.327 ( -0.000 -0.000 0.000) 0.000 5.683 ( 0.000 -0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 5.683 ( 0.000 -0.000 0.000) 0.000 5.889 ( 0.000 0.000 0.000) 0.000 5.889 ( 0.000 0.000 0.000) 0.000 5.889 ( -0.000 -0.000 0.000) 0.000 5.938 ( 0.000 0.000 0.000) 0.000 5.938 ( -0.000 -0.000 0.000) 0.000 5.966 ( 0.000 0.000 0.000) 0.000 5.966 ( 0.000 -0.000 0.000) 0.000 5.966 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 -0.000 0.000) 0.000 6.080 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 0.000 0.000) 0.000 6.098 ( -0.000 -0.000 0.000) 0.000 6.098 ( 0.000 -0.000 0.000) 0.000 6.098 ( -0.000 -0.000 0.000) 0.000 6.101 ( 0.000 -0.000 0.000) 0.000 6.101 ( -0.000 0.000 0.000) 0.000 6.101 ( 0.000 -0.000 0.000) 0.000 6.131 ( -0.000 -0.000 0.000) 0.000 6.131 ( -0.000 -0.000 0.000) 0.000 6.131 ( -0.000 0.000 0.000) 0.000 10.690 ( 0.000 0.000 0.000) 0.000 10.715 ( 0.000 0.000 0.000) 0.000 10.715 ( 0.000 -0.000 0.000) 0.000 10.715 ( 0.000 -0.000 0.000) 0.000 10.718 ( 0.000 0.000 0.000) 0.000 10.718 ( 0.000 0.000 0.000) 0.000 10.737 ( 0.000 -0.000 0.000) 0.000 10.737 ( 0.000 0.000 0.000) 0.000 10.737 ( 0.000 -0.000 0.000) 0.000 10.805 ( -0.000 -0.000 0.000) 0.000 10.845 ( 0.000 -0.000 0.000) 0.000 10.973 ( 0.000 0.000 0.000) 0.000 10.973 ( 0.000 0.000 0.000) 0.000 10.973 ( 0.000 -0.000 0.000) 0.000 10.984 ( 0.000 0.000 0.000) 0.000 10.984 ( -0.000 -0.000 0.000) 0.000 10.984 ( 0.000 0.000 0.000) 0.000 11.017 ( 0.000 0.000 0.000) 0.000 11.045 ( 0.000 0.000 0.000) 0.000 11.045 ( 0.000 -0.000 0.000) 0.000 11.165 ( 0.000 0.000 0.000) 0.000 11.165 ( -0.000 -0.000 0.000) 0.000 11.165 ( -0.000 -0.000 0.000) 0.000 11.198 ( 0.000 -0.000 0.000) 0.000 11.198 ( 0.000 -0.000 0.000) 0.000 11.198 ( 0.000 0.000 0.000) 0.000 11.292 ( 0.000 0.000 0.000) 0.000 11.292 ( 0.000 -0.000 0.000) 0.000 11.292 ( 0.000 -0.000 0.000) 0.000 11.697 ( 0.000 0.000 0.000) 0.000 11.697 ( 0.000 0.000 0.000) 0.000 11.697 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 19.999 0.000 0.000) 19.999 0.400 ( 19.999 0.000 0.000) 19.999 0.861 ( 42.731 0.000 0.000) 42.731 1.083 ( -12.068 0.000 0.000) 12.068 1.083 ( -12.068 0.000 0.000) 12.068 1.306 ( 5.782 0.000 0.000) 5.782 1.306 ( 5.782 0.000 0.000) 5.782 1.347 ( 13.735 0.000 0.000) 13.735 1.443 ( 16.458 0.000 0.000) 16.458 1.611 ( 2.031 0.000 0.000) 2.031 1.611 ( 2.031 0.000 0.000) 2.031 1.678 ( 4.638 0.000 0.000) 4.638 1.713 ( 5.564 0.000 0.000) 5.564 1.721 ( -2.482 0.000 0.000) 2.482 1.721 ( -2.482 0.000 0.000) 2.482 1.805 ( 1.829 0.000 0.000) 1.829 1.805 ( 1.829 0.000 0.000) 1.829 1.821 ( -3.355 0.000 0.000) 3.355 1.894 ( -4.621 0.000 0.000) 4.621 1.959 ( 0.980 0.000 0.000) 0.980 1.959 ( 0.980 0.000 0.000) 0.980 2.054 ( -4.156 0.000 0.000) 4.156 2.126 ( -3.561 0.000 0.000) 3.561 2.126 ( -3.561 0.000 0.000) 3.561 2.134 ( -5.177 0.000 0.000) 5.177 2.159 ( -7.741 0.000 0.000) 7.741 2.164 ( -6.806 0.000 0.000) 6.806 2.210 ( 0.191 0.000 0.000) 0.191 2.222 ( -1.657 0.000 0.000) 1.657 2.222 ( -1.657 0.000 0.000) 1.657 2.284 ( -0.184 0.000 0.000) 0.184 2.284 ( -0.184 0.000 0.000) 0.184 2.286 ( -7.881 0.000 0.000) 7.881 2.324 ( -16.339 0.000 0.000) 16.339 2.334 ( -4.717 0.000 0.000) 4.717 2.334 ( -4.717 0.000 0.000) 4.717 2.392 ( 0.172 0.000 0.000) 0.172 2.414 ( -4.976 0.000 0.000) 4.976 2.414 ( -4.976 0.000 0.000) 4.976 2.461 ( 4.870 0.000 0.000) 4.870 2.463 ( 2.225 0.000 0.000) 2.225 2.495 ( -2.437 0.000 0.000) 2.437 2.500 ( -3.204 0.000 0.000) 3.204 2.500 ( -3.204 0.000 0.000) 3.204 2.545 ( -3.140 0.000 0.000) 3.140 2.564 ( 1.647 0.000 0.000) 1.647 2.567 ( 1.317 0.000 0.000) 1.317 2.580 ( -0.015 0.000 0.000) 0.015 2.580 ( -0.015 0.000 0.000) 0.015 2.582 ( 0.704 0.000 0.000) 0.704 2.642 ( 2.252 0.000 0.000) 2.252 2.642 ( 2.252 0.000 0.000) 2.252 2.648 ( 0.191 0.000 0.000) 0.191 2.654 ( 4.371 0.000 0.000) 4.371 2.743 ( -0.913 0.000 0.000) 0.913 2.743 ( -0.913 0.000 0.000) 0.913 2.748 ( -4.026 0.000 0.000) 4.026 2.764 ( -4.559 0.000 0.000) 4.559 2.779 ( -2.492 0.000 0.000) 2.492 2.782 ( 3.859 0.000 0.000) 3.859 2.782 ( 3.859 0.000 0.000) 3.859 2.827 ( 2.305 0.000 0.000) 2.305 2.827 ( 2.305 0.000 0.000) 2.305 2.839 ( 0.275 0.000 0.000) 0.275 2.861 ( -0.744 0.000 0.000) 0.744 2.917 ( 3.087 0.000 0.000) 3.087 2.917 ( 3.087 0.000 0.000) 3.087 2.929 ( -3.803 0.000 0.000) 3.803 2.931 ( 3.810 0.000 0.000) 3.810 2.978 ( -0.483 0.000 0.000) 0.483 2.992 ( -1.052 0.000 0.000) 1.052 3.041 ( 4.092 0.000 0.000) 4.092 3.041 ( 4.092 0.000 0.000) 4.092 3.091 ( 1.296 0.000 0.000) 1.296 3.091 ( 1.296 0.000 0.000) 1.296 3.099 ( 6.780 0.000 0.000) 6.780 3.105 ( 0.691 0.000 0.000) 0.691 3.105 ( 0.691 0.000 0.000) 0.691 3.118 ( -4.766 0.000 0.000) 4.766 3.195 ( 0.717 0.000 0.000) 0.717 3.195 ( 0.717 0.000 0.000) 0.717 3.230 ( 4.711 0.000 0.000) 4.711 3.306 ( -0.672 0.000 0.000) 0.672 3.322 ( -5.187 0.000 0.000) 5.187 3.361 ( 2.371 0.000 0.000) 2.371 3.361 ( 2.371 0.000 0.000) 2.371 3.386 ( -1.064 0.000 0.000) 1.064 3.389 ( -2.684 0.000 0.000) 2.684 3.427 ( -1.051 0.000 0.000) 1.051 3.427 ( -1.051 0.000 0.000) 1.051 3.471 ( -3.598 0.000 0.000) 3.598 3.498 ( -3.504 0.000 0.000) 3.504 3.524 ( -3.875 0.000 0.000) 3.875 3.524 ( -3.875 0.000 0.000) 3.875 3.554 ( 1.892 0.000 0.000) 1.892 3.600 ( 0.689 0.000 0.000) 0.689 3.622 ( 4.186 0.000 0.000) 4.186 3.630 ( 0.445 0.000 0.000) 0.445 3.630 ( 0.445 0.000 0.000) 0.445 3.638 ( -0.160 0.000 0.000) 0.160 3.654 ( 1.868 0.000 0.000) 1.868 3.654 ( 1.868 0.000 0.000) 1.868 3.665 ( -0.706 0.000 0.000) 0.706 3.670 ( 4.299 0.000 0.000) 4.299 3.675 ( 1.697 0.000 0.000) 1.697 3.705 ( 2.476 0.000 0.000) 2.476 3.782 ( -0.803 0.000 0.000) 0.803 3.815 ( -1.626 0.000 0.000) 1.626 3.815 ( -1.626 0.000 0.000) 1.626 3.848 ( -2.117 0.000 0.000) 2.117 3.860 ( 1.675 0.000 0.000) 1.675 3.872 ( -0.278 0.000 0.000) 0.278 3.887 ( -1.213 0.000 0.000) 1.213 3.887 ( -1.213 0.000 0.000) 1.213 3.924 ( -0.714 0.000 0.000) 0.714 3.934 ( -0.369 0.000 0.000) 0.369 3.934 ( -0.369 0.000 0.000) 0.369 3.963 ( -1.731 0.000 0.000) 1.731 3.967 ( 1.987 0.000 0.000) 1.987 3.990 ( 0.164 0.000 0.000) 0.164 3.990 ( 0.164 0.000 0.000) 0.164 4.024 ( 6.823 0.000 0.000) 6.823 4.139 ( -3.576 0.000 0.000) 3.576 4.157 ( -0.460 0.000 0.000) 0.460 4.157 ( -0.460 0.000 0.000) 0.460 4.209 ( -1.284 0.000 0.000) 1.284 4.209 ( -1.284 0.000 0.000) 1.284 4.222 ( 1.756 0.000 0.000) 1.756 4.223 ( -2.170 0.000 0.000) 2.170 4.287 ( 0.336 0.000 0.000) 0.336 4.294 ( 0.797 0.000 0.000) 0.797 4.294 ( 0.797 0.000 0.000) 0.797 4.313 ( 1.777 0.000 0.000) 1.777 4.322 ( 0.831 0.000 0.000) 0.831 4.322 ( 0.831 0.000 0.000) 0.831 4.340 ( -0.137 0.000 0.000) 0.137 4.340 ( -0.137 0.000 0.000) 0.137 4.347 ( 0.718 0.000 0.000) 0.718 4.397 ( 6.348 0.000 0.000) 6.348 4.405 ( 3.054 0.000 0.000) 3.054 4.438 ( 0.263 0.000 0.000) 0.263 4.438 ( 0.263 0.000 0.000) 0.263 4.604 ( -0.327 0.000 0.000) 0.327 4.856 ( -8.915 0.000 0.000) 8.915 4.880 ( -1.544 0.000 0.000) 1.544 4.880 ( -1.544 0.000 0.000) 1.544 4.887 ( -0.400 0.000 0.000) 0.400 4.980 ( -2.826 0.000 0.000) 2.826 5.000 ( 0.303 0.000 0.000) 0.303 5.012 ( 0.156 0.000 0.000) 0.156 5.033 ( 1.811 0.000 0.000) 1.811 5.037 ( 0.469 0.000 0.000) 0.469 5.126 ( -2.687 0.000 0.000) 2.687 5.133 ( -2.623 0.000 0.000) 2.623 5.166 ( -0.114 0.000 0.000) 0.114 5.166 ( -0.114 0.000 0.000) 0.114 5.205 ( 2.051 0.000 0.000) 2.051 5.283 ( -2.699 0.000 0.000) 2.699 5.300 ( -0.428 0.000 0.000) 0.428 5.323 ( -0.278 0.000 0.000) 0.278 5.689 ( 0.464 0.000 0.000) 0.464 5.689 ( 0.464 0.000 0.000) 0.464 5.771 ( 5.687 0.000 0.000) 5.687 5.897 ( 0.689 0.000 0.000) 0.689 5.897 ( 0.689 0.000 0.000) 0.689 5.916 ( -1.549 0.000 0.000) 1.549 5.936 ( -0.061 0.000 0.000) 0.061 5.959 ( -0.549 0.000 0.000) 0.549 5.959 ( -0.549 0.000 0.000) 0.549 5.960 ( -1.057 0.000 0.000) 1.057 6.021 ( 2.508 0.000 0.000) 2.508 6.053 ( -1.334 0.000 0.000) 1.334 6.053 ( -1.334 0.000 0.000) 1.334 6.079 ( -0.061 0.000 0.000) 0.061 6.083 ( -0.898 0.000 0.000) 0.898 6.083 ( -0.898 0.000 0.000) 0.898 6.100 ( 0.956 0.000 0.000) 0.956 6.107 ( 0.714 0.000 0.000) 0.714 6.131 ( 1.548 0.000 0.000) 1.548 6.131 ( 1.548 0.000 0.000) 1.548 6.152 ( 1.324 0.000 0.000) 1.324 6.152 ( 1.324 0.000 0.000) 1.324 6.156 ( 2.128 0.000 0.000) 2.128 6.249 ( -2.007 0.000 0.000) 2.007 10.697 ( 0.675 0.000 0.000) 0.675 10.715 ( -0.266 0.000 0.000) 0.266 10.718 ( 0.049 0.000 0.000) 0.049 10.720 ( 0.344 0.000 0.000) 0.344 10.720 ( 0.344 0.000 0.000) 0.344 10.735 ( -0.266 0.000 0.000) 0.266 10.744 ( 0.608 0.000 0.000) 0.608 10.744 ( 0.608 0.000 0.000) 0.608 10.802 ( 1.673 0.000 0.000) 1.673 10.807 ( 0.232 0.000 0.000) 0.232 10.856 ( 1.506 0.000 0.000) 1.506 10.976 ( -0.550 0.000 0.000) 0.550 10.976 ( -0.550 0.000 0.000) 0.550 10.978 ( -1.292 0.000 0.000) 1.292 10.992 ( 1.799 0.000 0.000) 1.799 10.992 ( 1.799 0.000 0.000) 1.799 11.008 ( -0.940 0.000 0.000) 0.940 11.023 ( -1.598 0.000 0.000) 1.598 11.040 ( 1.579 0.000 0.000) 1.579 11.113 ( -3.763 0.000 0.000) 3.763 11.113 ( -3.763 0.000 0.000) 3.763 11.146 ( -0.417 0.000 0.000) 0.417 11.197 ( -0.103 0.000 0.000) 0.103 11.197 ( -0.103 0.000 0.000) 0.103 11.202 ( -0.208 0.000 0.000) 0.208 11.210 ( 0.704 0.000 0.000) 0.704 11.358 ( 4.994 0.000 0.000) 4.994 11.358 ( 4.994 0.000 0.000) 4.994 11.656 ( -3.742 0.000 0.000) 3.742 11.656 ( -3.742 0.000 0.000) 3.742 11.714 ( 1.781 0.000 0.000) 1.781 11.828 ( -2.662 0.000 0.000) 2.662 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.803 ( -0.000 0.000 0.000) 0.000 0.803 ( -0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.616 ( -10.198 0.000 0.000) 10.198 1.616 ( 10.198 0.000 0.000) 10.198 1.657 ( -9.507 0.000 0.000) 9.507 1.657 ( 9.507 0.000 0.000) 9.507 1.723 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.763 ( -7.928 0.000 0.000) 7.928 1.763 ( 7.928 0.000 0.000) 7.928 1.776 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.811 ( -10.968 0.000 0.000) 10.968 1.811 ( 10.968 0.000 0.000) 10.968 2.016 ( -0.609 0.000 0.000) 0.609 2.016 ( 0.609 0.000 0.000) 0.609 2.028 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.084 ( -3.374 0.000 0.000) 3.374 2.084 ( 3.374 0.000 0.000) 3.374 2.091 ( -0.000 0.000 0.000) 0.000 2.091 ( -0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.223 ( -1.185 0.000 0.000) 1.185 2.223 ( 1.185 0.000 0.000) 1.185 2.280 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.427 ( -3.577 0.000 0.000) 3.577 2.427 ( 3.577 0.000 0.000) 3.577 2.448 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.512 ( -0.185 0.000 0.000) 0.185 2.512 ( 0.185 0.000 0.000) 0.185 2.560 ( -3.327 0.000 0.000) 3.327 2.560 ( 3.327 0.000 0.000) 3.327 2.578 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.589 ( -0.670 0.000 0.000) 0.670 2.589 ( 0.670 0.000 0.000) 0.670 2.668 ( -2.523 0.000 0.000) 2.523 2.668 ( 2.523 0.000 0.000) 2.523 2.678 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.719 ( -1.366 0.000 0.000) 1.366 2.719 ( 1.366 0.000 0.000) 1.366 2.719 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.790 ( -5.719 0.000 0.000) 5.719 2.790 ( 5.719 0.000 0.000) 5.719 2.810 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.854 ( -0.939 0.000 0.000) 0.939 2.854 ( 0.939 0.000 0.000) 0.939 2.866 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.975 ( -0.825 0.000 0.000) 0.825 2.975 ( 0.825 0.000 0.000) 0.825 2.982 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.037 ( -4.063 0.000 0.000) 4.063 3.037 ( 4.063 0.000 0.000) 4.063 3.055 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.181 ( -0.000 0.000 0.000) 0.000 3.181 ( -0.000 0.000 0.000) 0.000 3.224 ( -4.733 0.000 0.000) 4.733 3.224 ( 4.733 0.000 0.000) 4.733 3.320 ( -2.208 0.000 0.000) 2.208 3.320 ( 2.208 0.000 0.000) 2.208 3.337 ( -1.859 0.000 0.000) 1.859 3.337 ( 1.859 0.000 0.000) 1.859 3.404 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.432 ( -1.500 0.000 0.000) 1.500 3.432 ( 1.500 0.000 0.000) 1.500 3.449 ( -0.000 0.000 0.000) 0.000 3.449 ( -0.000 0.000 0.000) 0.000 3.605 ( -1.187 0.000 0.000) 1.187 3.605 ( 1.187 0.000 0.000) 1.187 3.613 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.629 ( -0.892 0.000 0.000) 0.892 3.629 ( 0.892 0.000 0.000) 0.892 3.684 ( -1.503 0.000 0.000) 1.503 3.684 ( 1.503 0.000 0.000) 1.503 3.718 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.726 ( -1.017 0.000 0.000) 1.017 3.726 ( 1.017 0.000 0.000) 1.017 3.782 ( -0.000 0.000 0.000) 0.000 3.782 ( -0.000 0.000 0.000) 0.000 3.794 ( -2.735 0.000 0.000) 2.735 3.794 ( 2.735 0.000 0.000) 2.735 3.867 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.886 ( -0.009 0.000 0.000) 0.009 3.886 ( 0.009 0.000 0.000) 0.009 3.914 ( -0.960 0.000 0.000) 0.960 3.914 ( 0.960 0.000 0.000) 0.960 3.935 ( 0.000 0.000 0.000) 0.000 3.935 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 4.050 ( -4.428 0.000 0.000) 4.428 4.050 ( 4.428 0.000 0.000) 4.428 4.157 ( -4.818 0.000 0.000) 4.818 4.157 ( 4.818 0.000 0.000) 4.818 4.166 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.269 ( -2.123 0.000 0.000) 2.123 4.269 ( 2.123 0.000 0.000) 2.123 4.305 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.348 ( -1.010 0.000 0.000) 1.010 4.348 ( 1.010 0.000 0.000) 1.010 4.441 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.452 ( -1.047 0.000 0.000) 1.047 4.452 ( 1.047 0.000 0.000) 1.047 4.678 ( -8.117 0.000 0.000) 8.117 4.678 ( 8.117 0.000 0.000) 8.117 4.861 ( 0.000 0.000 0.000) 0.000 4.861 ( 0.000 0.000 0.000) 0.000 4.911 ( -3.002 0.000 0.000) 3.002 4.911 ( 3.002 0.000 0.000) 3.002 5.007 ( -0.448 0.000 0.000) 0.448 5.007 ( 0.448 0.000 0.000) 0.448 5.069 ( -2.286 0.000 0.000) 2.286 5.069 ( 2.286 0.000 0.000) 2.286 5.073 ( -1.619 0.000 0.000) 1.619 5.073 ( 1.619 0.000 0.000) 1.619 5.165 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.241 ( -1.756 0.000 0.000) 1.756 5.241 ( 1.756 0.000 0.000) 1.756 5.313 ( -0.837 0.000 0.000) 0.837 5.313 ( 0.837 0.000 0.000) 0.837 5.695 ( 0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 5.868 ( -3.715 0.000 0.000) 3.715 5.868 ( 3.715 0.000 0.000) 3.715 5.907 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 5.941 ( -0.627 0.000 0.000) 0.627 5.941 ( 0.627 0.000 0.000) 0.627 5.952 ( 0.000 0.000 0.000) 0.000 5.952 ( 0.000 0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 6.063 ( -1.551 0.000 0.000) 1.551 6.063 ( 1.551 0.000 0.000) 1.551 6.074 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.115 ( -0.210 0.000 0.000) 0.210 6.115 ( 0.210 0.000 0.000) 0.210 6.147 ( 0.000 0.000 0.000) 0.000 6.147 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.202 ( -2.480 0.000 0.000) 2.480 6.202 ( 2.480 0.000 0.000) 2.480 10.709 ( -0.419 0.000 0.000) 0.419 10.709 ( 0.419 0.000 0.000) 0.419 10.723 ( 0.000 0.000 0.000) 0.000 10.723 ( 0.000 0.000 0.000) 0.000 10.725 ( -0.670 0.000 0.000) 0.670 10.725 ( 0.670 0.000 0.000) 0.670 10.752 ( 0.000 0.000 0.000) 0.000 10.752 ( 0.000 0.000 0.000) 0.000 10.813 ( -0.213 0.000 0.000) 0.213 10.813 ( 0.213 0.000 0.000) 0.213 10.915 ( -3.907 0.000 0.000) 3.907 10.915 ( 3.907 0.000 0.000) 3.907 10.969 ( 0.000 0.000 0.000) 0.000 10.969 ( 0.000 0.000 0.000) 0.000 11.002 ( -0.339 0.000 0.000) 0.339 11.002 ( 0.339 0.000 0.000) 0.339 11.039 ( -0.000 0.000 0.000) 0.000 11.039 ( -0.000 0.000 0.000) 0.000 11.046 ( 0.000 0.000 0.000) 0.000 11.046 ( 0.000 0.000 0.000) 0.000 11.101 ( -3.493 0.000 0.000) 3.493 11.101 ( 3.493 0.000 0.000) 3.493 11.196 ( 0.000 0.000 0.000) 0.000 11.196 ( 0.000 0.000 0.000) 0.000 11.212 ( -0.522 0.000 0.000) 0.522 11.212 ( 0.522 0.000 0.000) 0.522 11.428 ( 0.000 0.000 0.000) 0.000 11.428 ( 0.000 0.000 0.000) 0.000 11.598 ( 0.000 0.000 0.000) 0.000 11.598 ( 0.000 0.000 0.000) 0.000 11.766 ( -3.246 0.000 0.000) 3.246 11.766 ( 3.246 0.000 0.000) 3.246 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 14.522 14.522 0.000) 20.538 0.755 ( 18.466 18.466 0.000) 26.115 1.087 ( 25.517 25.517 0.000) 36.086 1.138 ( -2.023 -2.023 0.000) 2.861 1.194 ( -0.935 -0.935 0.000) 1.322 1.269 ( 4.155 4.155 0.000) 5.876 1.293 ( 2.803 2.803 0.000) 3.964 1.403 ( 6.940 6.940 0.000) 9.815 1.513 ( 10.469 10.469 0.000) 14.805 1.584 ( -5.507 -5.507 0.000) 7.789 1.623 ( -0.301 -0.301 0.000) 0.426 1.650 ( 3.612 3.612 0.000) 5.109 1.736 ( -1.047 -1.047 0.000) 1.481 1.744 ( 0.447 0.447 0.000) 0.632 1.772 ( 2.170 2.170 0.000) 3.069 1.775 ( 3.001 3.001 0.000) 4.244 1.856 ( -3.137 -3.137 0.000) 4.436 1.867 ( 2.754 2.754 0.000) 3.895 1.870 ( 3.581 3.581 0.000) 5.064 1.936 ( -1.225 -1.225 0.000) 1.732 1.994 ( 1.100 1.100 0.000) 1.556 2.038 ( -3.849 -3.849 0.000) 5.443 2.039 ( -4.887 -4.887 0.000) 6.912 2.070 ( -1.507 -1.507 0.000) 2.132 2.102 ( -2.525 -2.525 0.000) 3.570 2.130 ( -2.887 -2.887 0.000) 4.082 2.164 ( -2.712 -2.712 0.000) 3.835 2.206 ( -1.493 -1.493 0.000) 2.111 2.220 ( 0.549 0.549 0.000) 0.776 2.230 ( -4.917 -4.917 0.000) 6.954 2.231 ( -0.949 -0.949 0.000) 1.341 2.263 ( -5.256 -5.256 0.000) 7.432 2.276 ( -3.813 -3.813 0.000) 5.392 2.302 ( -4.762 -4.762 0.000) 6.734 2.316 ( -2.236 -2.236 0.000) 3.162 2.320 ( -4.756 -4.756 0.000) 6.726 2.326 ( -2.670 -2.670 0.000) 3.776 2.350 ( -2.064 -2.064 0.000) 2.918 2.367 ( -4.624 -4.624 0.000) 6.539 2.386 ( -0.517 -0.517 0.000) 0.731 2.425 ( -5.946 -5.946 0.000) 8.408 2.470 ( 1.287 1.287 0.000) 1.820 2.474 ( -0.529 -0.529 0.000) 0.748 2.490 ( -1.152 -1.152 0.000) 1.629 2.509 ( -2.123 -2.123 0.000) 3.003 2.540 ( -0.534 -0.534 0.000) 0.755 2.564 ( -0.310 -0.310 0.000) 0.439 2.589 ( -0.918 -0.918 0.000) 1.299 2.602 ( 1.308 1.308 0.000) 1.849 2.611 ( 2.199 2.199 0.000) 3.109 2.620 ( -2.835 -2.835 0.000) 4.009 2.647 ( 0.235 0.235 0.000) 0.333 2.664 ( -0.859 -0.859 0.000) 1.215 2.682 ( 0.960 0.960 0.000) 1.358 2.684 ( -0.691 -0.691 0.000) 0.978 2.720 ( 0.693 0.693 0.000) 0.980 2.731 ( -1.940 -1.940 0.000) 2.744 2.748 ( -0.190 -0.190 0.000) 0.269 2.784 ( 0.551 0.551 0.000) 0.779 2.787 ( -0.436 -0.436 0.000) 0.617 2.820 ( -1.266 -1.266 0.000) 1.790 2.840 ( 1.494 1.494 0.000) 2.113 2.851 ( -0.172 -0.172 0.000) 0.243 2.857 ( 0.920 0.920 0.000) 1.301 2.862 ( 1.721 1.721 0.000) 2.435 2.904 ( 0.758 0.758 0.000) 1.072 2.921 ( 1.523 1.523 0.000) 2.154 2.938 ( 0.139 0.139 0.000) 0.197 2.960 ( 4.579 4.579 0.000) 6.475 2.969 ( 1.906 1.906 0.000) 2.695 3.009 ( -1.321 -1.321 0.000) 1.868 3.032 ( -3.315 -3.315 0.000) 4.689 3.037 ( 2.058 2.058 0.000) 2.911 3.080 ( 1.906 1.906 0.000) 2.696 3.081 ( 0.689 0.689 0.000) 0.974 3.091 ( 0.882 0.882 0.000) 1.247 3.098 ( -3.210 -3.210 0.000) 4.540 3.120 ( 0.847 0.847 0.000) 1.197 3.194 ( 1.545 1.545 0.000) 2.185 3.209 ( 0.942 0.942 0.000) 1.332 3.211 ( 1.750 1.750 0.000) 2.475 3.247 ( 2.980 2.980 0.000) 4.215 3.283 ( 1.724 1.724 0.000) 2.438 3.310 ( -1.200 -1.200 0.000) 1.697 3.358 ( 0.261 0.261 0.000) 0.369 3.359 ( -2.957 -2.957 0.000) 4.181 3.374 ( 2.033 2.033 0.000) 2.875 3.395 ( 0.784 0.784 0.000) 1.109 3.426 ( -1.392 -1.392 0.000) 1.968 3.428 ( -1.408 -1.408 0.000) 1.991 3.476 ( 0.102 0.102 0.000) 0.144 3.510 ( -1.854 -1.854 0.000) 2.622 3.533 ( 0.223 0.223 0.000) 0.316 3.534 ( 0.428 0.428 0.000) 0.605 3.578 ( -0.544 -0.544 0.000) 0.769 3.607 ( 0.673 0.673 0.000) 0.952 3.613 ( -0.372 -0.372 0.000) 0.526 3.619 ( -0.322 -0.322 0.000) 0.455 3.620 ( -0.607 -0.607 0.000) 0.859 3.634 ( -0.014 -0.014 0.000) 0.020 3.651 ( 0.608 0.608 0.000) 0.860 3.663 ( 0.117 0.117 0.000) 0.166 3.671 ( 1.370 1.370 0.000) 1.938 3.675 ( 1.847 1.847 0.000) 2.612 3.693 ( 2.140 2.140 0.000) 3.027 3.723 ( 1.083 1.083 0.000) 1.532 3.761 ( -0.750 -0.750 0.000) 1.061 3.794 ( -1.768 -1.768 0.000) 2.500 3.820 ( -1.577 -1.577 0.000) 2.231 3.837 ( -0.430 -0.430 0.000) 0.608 3.853 ( 0.295 0.295 0.000) 0.417 3.874 ( -0.378 -0.378 0.000) 0.534 3.878 ( -0.667 -0.667 0.000) 0.944 3.888 ( -0.376 -0.376 0.000) 0.532 3.896 ( -1.476 -1.476 0.000) 2.087 3.915 ( -0.834 -0.834 0.000) 1.180 3.936 ( -0.565 -0.565 0.000) 0.799 3.959 ( 0.152 0.152 0.000) 0.214 3.962 ( -1.953 -1.953 0.000) 2.762 3.994 ( 0.514 0.514 0.000) 0.728 4.023 ( 3.117 3.117 0.000) 4.408 4.071 ( 3.973 3.973 0.000) 5.619 4.133 ( 0.076 0.076 0.000) 0.108 4.152 ( -0.224 -0.224 0.000) 0.317 4.158 ( -0.799 -0.799 0.000) 1.130 4.177 ( -0.715 -0.715 0.000) 1.011 4.207 ( 0.138 0.138 0.000) 0.195 4.240 ( 0.866 0.866 0.000) 1.224 4.257 ( -0.068 -0.068 0.000) 0.097 4.277 ( -0.446 -0.446 0.000) 0.631 4.282 ( 0.003 0.003 0.000) 0.004 4.318 ( 0.891 0.891 0.000) 1.260 4.320 ( -0.012 -0.012 0.000) 0.017 4.334 ( 0.365 0.365 0.000) 0.516 4.336 ( 0.123 0.123 0.000) 0.174 4.350 ( 1.186 1.186 0.000) 1.678 4.360 ( 1.143 1.143 0.000) 1.617 4.365 ( 1.639 1.639 0.000) 2.319 4.378 ( 2.672 2.672 0.000) 3.779 4.441 ( 0.692 0.692 0.000) 0.979 4.451 ( 3.781 3.781 0.000) 5.347 4.476 ( 0.970 0.970 0.000) 1.371 4.588 ( -0.658 -0.658 0.000) 0.931 4.841 ( -5.449 -5.449 0.000) 7.705 4.864 ( -1.318 -1.318 0.000) 1.864 4.867 ( -1.140 -1.140 0.000) 1.613 4.883 ( -0.709 -0.709 0.000) 1.002 4.927 ( -3.278 -3.278 0.000) 4.635 4.957 ( -2.340 -2.340 0.000) 3.309 5.017 ( 0.018 0.018 0.000) 0.026 5.021 ( 0.503 0.503 0.000) 0.711 5.037 ( 0.915 0.915 0.000) 1.294 5.098 ( -1.695 -1.695 0.000) 2.397 5.115 ( -2.102 -2.102 0.000) 2.972 5.164 ( -0.200 -0.200 0.000) 0.283 5.184 ( 0.445 0.445 0.000) 0.629 5.190 ( -0.320 -0.320 0.000) 0.452 5.233 ( -2.952 -2.952 0.000) 4.175 5.261 ( -2.037 -2.037 0.000) 2.881 5.285 ( -1.610 -1.610 0.000) 2.277 5.695 ( 0.457 0.457 0.000) 0.646 5.756 ( 2.269 2.269 0.000) 3.209 5.774 ( 3.120 3.120 0.000) 4.412 5.897 ( -0.638 -0.638 0.000) 0.902 5.911 ( 0.181 0.181 0.000) 0.256 5.915 ( 0.298 0.298 0.000) 0.422 5.941 ( -1.099 -1.099 0.000) 1.554 5.943 ( 0.562 0.562 0.000) 0.795 5.964 ( 0.679 0.679 0.000) 0.961 5.974 ( -0.609 -0.609 0.000) 0.861 6.023 ( 0.868 0.868 0.000) 1.228 6.036 ( -0.751 -0.751 0.000) 1.063 6.052 ( -0.354 -0.354 0.000) 0.501 6.066 ( -0.811 -0.811 0.000) 1.146 6.082 ( 0.050 0.050 0.000) 0.071 6.091 ( -0.048 -0.048 0.000) 0.068 6.106 ( -0.575 -0.575 0.000) 0.814 6.109 ( 0.739 0.739 0.000) 1.045 6.113 ( 0.698 0.698 0.000) 0.987 6.127 ( 0.815 0.815 0.000) 1.152 6.155 ( 0.280 0.280 0.000) 0.397 6.157 ( 2.036 2.036 0.000) 2.879 6.226 ( 3.576 3.576 0.000) 5.058 6.306 ( 0.929 0.929 0.000) 1.314 10.703 ( 0.580 0.580 0.000) 0.820 10.716 ( -0.014 -0.014 0.000) 0.020 10.716 ( 0.073 0.073 0.000) 0.103 10.725 ( 0.296 0.296 0.000) 0.419 10.734 ( -0.185 -0.185 0.000) 0.262 10.735 ( 0.540 0.540 0.000) 0.763 10.747 ( 0.333 0.333 0.000) 0.471 10.760 ( 1.455 1.455 0.000) 2.058 10.795 ( 0.470 0.470 0.000) 0.665 10.810 ( 0.409 0.409 0.000) 0.579 10.858 ( 0.646 0.646 0.000) 0.914 10.945 ( -1.457 -1.457 0.000) 2.060 10.964 ( -1.299 -1.299 0.000) 1.838 10.973 ( -0.483 -0.483 0.000) 0.683 10.984 ( -1.100 -1.100 0.000) 1.556 11.007 ( 1.182 1.182 0.000) 1.671 11.015 ( 0.798 0.798 0.000) 1.129 11.057 ( 2.861 2.861 0.000) 4.047 11.085 ( -1.873 -1.873 0.000) 2.648 11.095 ( 0.559 0.559 0.000) 0.790 11.110 ( -0.430 -0.430 0.000) 0.607 11.116 ( 0.236 0.236 0.000) 0.334 11.181 ( -0.923 -0.923 0.000) 1.306 11.185 ( -0.639 -0.639 0.000) 0.904 11.227 ( 1.137 1.137 0.000) 1.608 11.288 ( 2.218 2.218 0.000) 3.136 11.334 ( 1.198 1.198 0.000) 1.695 11.397 ( 3.607 3.607 0.000) 5.101 11.616 ( -3.715 -3.715 0.000) 5.253 11.663 ( -1.788 -1.788 0.000) 2.529 11.670 ( -1.455 -1.455 0.000) 2.058 11.774 ( -3.650 -3.650 0.000) 5.162 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 0.000 10.546 0.000) 10.546 0.904 ( -0.000 9.385 0.000) 9.385 1.021 ( 0.000 21.693 0.000) 21.693 1.064 ( -0.000 20.841 0.000) 20.841 1.324 ( 0.000 -8.178 0.000) 8.178 1.424 ( 0.000 -12.773 0.000) 12.773 1.512 ( 0.000 9.042 0.000) 9.042 1.590 ( -0.000 -3.058 0.000) 3.058 1.624 ( 0.000 -5.061 0.000) 5.061 1.630 ( 0.000 2.181 0.000) 2.181 1.672 ( -0.000 1.860 0.000) 1.860 1.689 ( 0.000 3.618 0.000) 3.618 1.712 ( -0.000 1.030 0.000) 1.030 1.725 ( 0.000 2.250 0.000) 2.250 1.768 ( -0.000 1.992 0.000) 1.992 1.800 ( 0.000 4.885 0.000) 4.885 1.838 ( -0.000 5.895 0.000) 5.895 1.845 ( 0.000 2.346 0.000) 2.346 1.851 ( 0.000 4.739 0.000) 4.739 1.878 ( 0.000 2.582 0.000) 2.582 1.959 ( 0.000 -0.076 0.000) 0.076 1.995 ( 0.000 -1.383 0.000) 1.383 2.019 ( 0.000 -3.667 0.000) 3.667 2.045 ( -0.000 -0.906 0.000) 0.906 2.047 ( 0.000 -3.000 0.000) 3.000 2.079 ( 0.000 4.579 0.000) 4.579 2.085 ( 0.000 -0.791 0.000) 0.791 2.132 ( -0.000 -0.025 0.000) 0.025 2.134 ( 0.000 -3.264 0.000) 3.264 2.172 ( 0.000 2.790 0.000) 2.790 2.173 ( -0.000 1.459 0.000) 1.459 2.213 ( 0.000 -2.608 0.000) 2.608 2.232 ( 0.000 -5.295 0.000) 5.295 2.247 ( -0.000 -6.648 0.000) 6.648 2.305 ( 0.000 -6.486 0.000) 6.486 2.307 ( 0.000 0.501 0.000) 0.501 2.312 ( 0.000 -5.700 0.000) 5.700 2.321 ( 0.000 -3.190 0.000) 3.190 2.346 ( 0.000 -0.252 0.000) 0.252 2.370 ( 0.000 -8.506 0.000) 8.506 2.427 ( 0.000 -1.790 0.000) 1.790 2.447 ( 0.000 1.198 0.000) 1.198 2.455 ( -0.000 0.105 0.000) 0.105 2.491 ( 0.000 -2.820 0.000) 2.820 2.504 ( 0.000 -3.314 0.000) 3.314 2.532 ( 0.000 0.012 0.000) 0.012 2.540 ( -0.000 -2.239 0.000) 2.239 2.588 ( 0.000 -1.046 0.000) 1.046 2.593 ( 0.000 -5.237 0.000) 5.237 2.608 ( 0.000 -4.949 0.000) 4.949 2.632 ( 0.000 0.691 0.000) 0.691 2.659 ( 0.000 -3.416 0.000) 3.416 2.674 ( 0.000 -0.627 0.000) 0.627 2.679 ( 0.000 4.551 0.000) 4.551 2.697 ( 0.000 0.456 0.000) 0.456 2.718 ( 0.000 1.016 0.000) 1.016 2.745 ( 0.000 -2.560 0.000) 2.560 2.747 ( -0.000 -0.330 0.000) 0.330 2.770 ( 0.000 0.907 0.000) 0.907 2.788 ( 0.000 0.061 0.000) 0.061 2.808 ( 0.000 1.752 0.000) 1.752 2.821 ( 0.000 -0.748 0.000) 0.748 2.844 ( 0.000 -0.288 0.000) 0.288 2.866 ( 0.000 2.996 0.000) 2.996 2.868 ( 0.000 4.349 0.000) 4.349 2.904 ( 0.000 1.798 0.000) 1.798 2.952 ( 0.000 -2.762 0.000) 2.762 2.973 ( 0.000 -0.564 0.000) 0.564 2.978 ( 0.000 -0.803 0.000) 0.803 2.994 ( 0.000 -5.920 0.000) 5.920 3.017 ( 0.000 -1.946 0.000) 1.946 3.023 ( 0.000 -1.317 0.000) 1.317 3.043 ( -0.000 -1.175 0.000) 1.175 3.071 ( -0.000 1.019 0.000) 1.019 3.072 ( 0.000 2.422 0.000) 2.422 3.109 ( 0.000 -1.121 0.000) 1.121 3.129 ( 0.000 0.687 0.000) 0.687 3.132 ( 0.000 3.301 0.000) 3.301 3.182 ( 0.000 0.544 0.000) 0.544 3.204 ( 0.000 3.897 0.000) 3.897 3.255 ( 0.000 -0.158 0.000) 0.158 3.259 ( -0.000 -1.185 0.000) 1.185 3.303 ( 0.000 -0.529 0.000) 0.529 3.331 ( 0.000 1.652 0.000) 1.652 3.357 ( 0.000 3.579 0.000) 3.579 3.375 ( 0.000 -0.674 0.000) 0.674 3.381 ( -0.000 -2.579 0.000) 2.579 3.404 ( -0.000 4.496 0.000) 4.496 3.407 ( 0.000 -0.365 0.000) 0.365 3.433 ( -0.000 0.236 0.000) 0.236 3.451 ( 0.000 2.094 0.000) 2.094 3.473 ( 0.000 1.662 0.000) 1.662 3.474 ( -0.000 4.333 0.000) 4.333 3.537 ( 0.000 5.758 0.000) 5.758 3.585 ( -0.000 -1.347 0.000) 1.347 3.588 ( 0.000 -4.377 0.000) 4.377 3.610 ( 0.000 -0.791 0.000) 0.791 3.618 ( 0.000 -0.194 0.000) 0.194 3.631 ( 0.000 -0.563 0.000) 0.563 3.638 ( 0.000 0.502 0.000) 0.502 3.661 ( 0.000 -0.398 0.000) 0.398 3.680 ( 0.000 -2.397 0.000) 2.397 3.699 ( 0.000 -1.775 0.000) 1.775 3.705 ( -0.000 -1.064 0.000) 1.064 3.706 ( 0.000 0.444 0.000) 0.444 3.740 ( 0.000 0.645 0.000) 0.645 3.762 ( 0.000 -1.299 0.000) 1.299 3.771 ( -0.000 -0.647 0.000) 0.647 3.808 ( 0.000 1.625 0.000) 1.625 3.815 ( -0.000 0.499 0.000) 0.499 3.846 ( 0.000 -0.969 0.000) 0.969 3.862 ( -0.000 -2.082 0.000) 2.082 3.865 ( 0.000 -0.260 0.000) 0.260 3.886 ( 0.000 -0.760 0.000) 0.760 3.894 ( 0.000 -0.625 0.000) 0.625 3.908 ( -0.000 -0.131 0.000) 0.131 3.924 ( 0.000 -1.362 0.000) 1.362 3.934 ( 0.000 -2.250 0.000) 2.250 3.969 ( 0.000 2.436 0.000) 2.436 3.991 ( 0.000 0.998 0.000) 0.998 4.075 ( -0.000 1.612 0.000) 1.612 4.093 ( 0.000 1.131 0.000) 1.131 4.136 ( 0.000 1.539 0.000) 1.539 4.144 ( 0.000 -0.118 0.000) 0.118 4.158 ( 0.000 -0.630 0.000) 0.630 4.184 ( 0.000 0.114 0.000) 0.114 4.221 ( 0.000 2.066 0.000) 2.066 4.232 ( 0.000 1.114 0.000) 1.114 4.248 ( 0.000 -1.867 0.000) 1.867 4.273 ( -0.000 2.193 0.000) 2.193 4.288 ( 0.000 -1.346 0.000) 1.346 4.319 ( 0.000 0.547 0.000) 0.547 4.327 ( -0.000 0.287 0.000) 0.287 4.338 ( -0.000 -0.156 0.000) 0.156 4.340 ( 0.000 0.376 0.000) 0.376 4.350 ( 0.000 1.132 0.000) 1.132 4.373 ( 0.000 1.969 0.000) 1.969 4.399 ( 0.000 4.956 0.000) 4.956 4.440 ( 0.000 -0.825 0.000) 0.825 4.445 ( 0.000 0.212 0.000) 0.212 4.462 ( 0.000 1.961 0.000) 1.961 4.492 ( 0.000 3.718 0.000) 3.718 4.661 ( 0.000 -2.111 0.000) 2.111 4.673 ( -0.000 -0.670 0.000) 0.670 4.845 ( 0.000 -1.578 0.000) 1.578 4.852 ( 0.000 -0.805 0.000) 0.805 4.883 ( 0.000 -2.492 0.000) 2.492 4.902 ( -0.000 -1.463 0.000) 1.463 4.931 ( 0.000 -6.057 0.000) 6.057 5.012 ( 0.000 0.527 0.000) 0.527 5.049 ( -0.000 -0.907 0.000) 0.907 5.062 ( 0.000 -1.137 0.000) 1.137 5.065 ( -0.000 -0.493 0.000) 0.493 5.065 ( 0.000 -0.359 0.000) 0.359 5.160 ( 0.000 -0.381 0.000) 0.381 5.173 ( 0.000 0.111 0.000) 0.111 5.204 ( 0.000 -2.068 0.000) 2.068 5.217 ( 0.000 -5.925 0.000) 5.925 5.239 ( 0.000 -0.299 0.000) 0.299 5.268 ( 0.000 -2.513 0.000) 2.513 5.701 ( 0.000 0.453 0.000) 0.453 5.764 ( 0.000 4.756 0.000) 4.756 5.854 ( 0.000 -0.416 0.000) 0.416 5.862 ( -0.000 -0.367 0.000) 0.367 5.915 ( 0.000 0.182 0.000) 0.182 5.923 ( -0.000 1.034 0.000) 1.034 5.923 ( 0.000 -1.519 0.000) 1.519 5.951 ( 0.000 0.802 0.000) 0.802 5.951 ( -0.000 -0.174 0.000) 0.174 6.000 ( 0.000 -1.333 0.000) 1.333 6.000 ( -0.000 2.860 0.000) 2.860 6.035 ( 0.000 -0.288 0.000) 0.288 6.058 ( -0.000 -1.110 0.000) 1.110 6.060 ( 0.000 -0.320 0.000) 0.320 6.079 ( 0.000 0.576 0.000) 0.576 6.091 ( 0.000 0.206 0.000) 0.206 6.100 ( 0.000 -1.348 0.000) 1.348 6.117 ( 0.000 0.103 0.000) 0.103 6.129 ( 0.000 0.896 0.000) 0.896 6.146 ( 0.000 -0.002 0.000) 0.002 6.150 ( 0.000 0.506 0.000) 0.506 6.184 ( 0.000 2.251 0.000) 2.251 6.282 ( 0.000 3.892 0.000) 3.892 6.285 ( -0.000 3.764 0.000) 3.764 10.712 ( -0.000 0.255 0.000) 0.255 10.713 ( 0.000 0.455 0.000) 0.455 10.724 ( -0.000 0.001 0.000) 0.001 10.725 ( 0.000 0.070 0.000) 0.070 10.728 ( 0.000 0.275 0.000) 0.275 10.739 ( 0.000 0.776 0.000) 0.776 10.752 ( 0.000 -0.022 0.000) 0.022 10.773 ( 0.000 2.164 0.000) 2.164 10.807 ( 0.000 -0.550 0.000) 0.550 10.821 ( 0.000 0.914 0.000) 0.914 10.883 ( 0.000 -1.178 0.000) 1.178 10.909 ( -0.000 -0.764 0.000) 0.764 10.946 ( 0.000 -1.217 0.000) 1.217 10.964 ( 0.000 -2.277 0.000) 2.277 10.973 ( 0.000 0.277 0.000) 0.277 11.032 ( -0.000 -0.283 0.000) 0.283 11.038 ( 0.000 -0.670 0.000) 0.670 11.052 ( 0.000 1.421 0.000) 1.421 11.067 ( 0.000 0.418 0.000) 0.418 11.090 ( 0.000 3.399 0.000) 3.399 11.125 ( 0.000 2.112 0.000) 2.112 11.128 ( -0.000 2.841 0.000) 2.841 11.161 ( 0.000 -0.702 0.000) 0.702 11.184 ( 0.000 -1.110 0.000) 1.110 11.232 ( 0.000 2.327 0.000) 2.327 11.279 ( 0.000 4.186 0.000) 4.186 11.396 ( 0.000 -3.036 0.000) 3.036 11.456 ( 0.000 2.803 0.000) 2.803 11.556 ( 0.000 -3.753 0.000) 3.753 11.597 ( 0.000 0.089 0.000) 0.089 11.696 ( 0.000 -5.982 0.000) 5.982 11.719 ( -0.000 -3.793 0.000) 3.793 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.127 ( -0.000 -0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.886 ( -0.000 -0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.042 ( -0.000 -0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.108 ( -0.000 -0.000 0.000) 0.000 2.108 ( -0.000 -0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.220 ( -0.000 -0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.395 ( -0.000 -0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.452 ( -0.000 -0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.500 ( -0.000 -0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.643 ( -0.000 -0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.771 ( -0.000 -0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.849 ( -0.000 -0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.955 ( -0.000 -0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.294 ( -0.000 -0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.394 ( -0.000 -0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.417 ( -0.000 -0.000 0.000) 0.000 3.429 ( 0.000 0.000 0.000) 0.000 3.455 ( -0.000 -0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.613 ( -0.000 -0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 3.744 ( -0.000 -0.000 0.000) 0.000 3.744 ( -0.000 -0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.872 ( -0.000 -0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.269 ( -0.000 -0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.350 ( -0.000 -0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.607 ( -0.000 -0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.807 ( 0.000 0.000 0.000) 0.000 4.841 ( 0.000 0.000 0.000) 0.000 4.850 ( 0.000 0.000 0.000) 0.000 4.850 ( 0.000 0.000 0.000) 0.000 4.908 ( 0.000 0.000 0.000) 0.000 5.027 ( -0.000 -0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.706 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 5.896 ( 0.000 0.000 0.000) 0.000 5.913 ( 0.000 0.000 0.000) 0.000 5.940 ( -0.000 -0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 6.004 ( 0.000 0.000 0.000) 0.000 6.028 ( -0.000 -0.000 0.000) 0.000 6.028 ( -0.000 -0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 6.062 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.131 ( 0.000 0.000 0.000) 0.000 6.131 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.217 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 10.716 ( 0.000 0.000 0.000) 0.000 10.721 ( 0.000 0.000 0.000) 0.000 10.725 ( 0.000 0.000 0.000) 0.000 10.725 ( 0.000 0.000 0.000) 0.000 10.731 ( 0.000 0.000 0.000) 0.000 10.747 ( 0.000 0.000 0.000) 0.000 10.751 ( 0.000 0.000 0.000) 0.000 10.800 ( 0.000 0.000 0.000) 0.000 10.800 ( 0.000 0.000 0.000) 0.000 10.857 ( 0.000 0.000 0.000) 0.000 10.875 ( -0.000 -0.000 0.000) 0.000 10.875 ( 0.000 0.000 0.000) 0.000 10.931 ( 0.000 0.000 0.000) 0.000 10.941 ( 0.000 0.000 0.000) 0.000 10.976 ( 0.000 0.000 0.000) 0.000 11.029 ( 0.000 0.000 0.000) 0.000 11.029 ( 0.000 0.000 0.000) 0.000 11.070 ( 0.000 0.000 0.000) 0.000 11.070 ( 0.000 0.000 0.000) 0.000 11.117 ( 0.000 0.000 0.000) 0.000 11.147 ( 0.000 0.000 0.000) 0.000 11.147 ( 0.000 0.000 0.000) 0.000 11.159 ( -0.000 -0.000 0.000) 0.000 11.192 ( 0.000 0.000 0.000) 0.000 11.285 ( 0.000 0.000 0.000) 0.000 11.337 ( 0.000 0.000 0.000) 0.000 11.337 ( 0.000 0.000 0.000) 0.000 11.499 ( 0.000 0.000 0.000) 0.000 11.511 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 11.668 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 13.617 13.617 13.617) 23.585 0.848 ( 13.617 13.617 13.617) 23.585 1.264 ( 2.873 2.873 2.873) 4.977 1.264 ( 2.873 2.873 2.873) 4.977 1.278 ( 19.004 19.004 19.004) 32.915 1.314 ( 3.087 3.087 3.087) 5.347 1.363 ( 6.289 6.289 6.289) 10.893 1.420 ( 3.439 3.439 3.439) 5.956 1.420 ( 3.439 3.439 3.439) 5.956 1.620 ( -0.626 -0.626 -0.626) 1.084 1.620 ( -0.626 -0.626 -0.626) 1.084 1.664 ( -2.000 -2.000 -2.000) 3.464 1.707 ( -0.035 -0.035 -0.035) 0.061 1.707 ( -0.035 -0.035 -0.035) 0.061 1.753 ( -1.442 -1.442 -1.442) 2.497 1.785 ( 2.361 2.361 2.361) 4.089 1.893 ( 1.295 1.295 1.295) 2.243 1.893 ( 1.295 1.295 1.295) 2.243 1.917 ( 0.786 0.786 0.786) 1.362 1.922 ( -0.839 -0.839 -0.839) 1.454 1.922 ( -0.839 -0.839 -0.839) 1.454 2.020 ( -4.346 -4.346 -4.346) 7.527 2.020 ( -4.346 -4.346 -4.346) 7.527 2.093 ( 0.259 0.259 0.259) 0.449 2.093 ( 0.259 0.259 0.259) 0.449 2.106 ( 0.046 0.046 0.046) 0.080 2.144 ( -2.220 -2.220 -2.220) 3.845 2.161 ( -2.162 -2.162 -2.162) 3.745 2.161 ( -2.162 -2.162 -2.162) 3.745 2.234 ( -2.661 -2.661 -2.661) 4.609 2.234 ( -2.661 -2.661 -2.661) 4.609 2.275 ( -2.268 -2.268 -2.268) 3.928 2.275 ( -2.268 -2.268 -2.268) 3.928 2.275 ( -3.290 -3.290 -3.290) 5.698 2.291 ( 0.868 0.868 0.868) 1.503 2.313 ( -0.343 -0.343 -0.343) 0.594 2.313 ( -0.343 -0.343 -0.343) 0.594 2.346 ( -0.658 -0.658 -0.658) 1.139 2.378 ( -0.909 -0.909 -0.909) 1.575 2.386 ( -2.994 -2.994 -2.994) 5.186 2.386 ( -2.994 -2.994 -2.994) 5.186 2.438 ( -3.392 -3.392 -3.392) 5.875 2.438 ( -3.392 -3.392 -3.392) 5.875 2.449 ( -0.275 -0.275 -0.275) 0.475 2.504 ( 0.549 0.549 0.549) 0.951 2.537 ( -0.455 -0.455 -0.455) 0.788 2.537 ( -0.455 -0.455 -0.455) 0.788 2.560 ( -1.650 -1.650 -1.650) 2.858 2.589 ( -0.481 -0.481 -0.481) 0.833 2.589 ( -0.481 -0.481 -0.481) 0.833 2.643 ( 0.158 0.158 0.158) 0.273 2.643 ( 0.158 0.158 0.158) 0.273 2.661 ( -1.221 -1.221 -1.221) 2.114 2.679 ( -0.514 -0.514 -0.514) 0.891 2.679 ( -0.514 -0.514 -0.514) 0.891 2.706 ( 0.153 0.153 0.153) 0.264 2.741 ( -0.795 -0.795 -0.795) 1.376 2.741 ( -0.795 -0.795 -0.795) 1.376 2.783 ( -1.454 -1.454 -1.454) 2.519 2.783 ( -1.454 -1.454 -1.454) 2.519 2.796 ( -1.222 -1.222 -1.222) 2.116 2.801 ( 1.381 1.381 1.381) 2.392 2.831 ( -1.488 -1.488 -1.488) 2.577 2.831 ( -1.488 -1.488 -1.488) 2.577 2.849 ( -1.494 -1.494 -1.494) 2.588 2.849 ( -1.494 -1.494 -1.494) 2.588 2.939 ( 2.664 2.664 2.664) 4.614 2.973 ( 1.556 1.556 1.556) 2.696 2.993 ( -5.045 -5.045 -5.045) 8.738 3.003 ( 0.386 0.386 0.386) 0.668 3.003 ( 0.386 0.386 0.386) 0.668 3.020 ( 1.414 1.414 1.414) 2.448 3.020 ( 1.414 1.414 1.414) 2.448 3.039 ( -0.716 -0.716 -0.716) 1.239 3.126 ( 2.485 2.485 2.485) 4.304 3.127 ( 2.393 2.393 2.393) 4.144 3.127 ( 2.393 2.393 2.393) 4.144 3.158 ( 0.331 0.331 0.331) 0.573 3.174 ( 0.234 0.234 0.234) 0.406 3.174 ( 0.234 0.234 0.234) 0.406 3.241 ( 1.246 1.246 1.246) 2.158 3.241 ( 1.246 1.246 1.246) 2.158 3.310 ( 1.370 1.370 1.370) 2.373 3.310 ( 1.370 1.370 1.370) 2.373 3.376 ( 0.854 0.854 0.854) 1.480 3.376 ( 0.854 0.854 0.854) 1.480 3.395 ( 2.446 2.446 2.446) 4.236 3.397 ( -1.350 -1.350 -1.350) 2.339 3.451 ( -0.141 -0.141 -0.141) 0.244 3.451 ( -0.141 -0.141 -0.141) 0.244 3.453 ( 1.496 1.496 1.496) 2.592 3.521 ( -0.583 -0.583 -0.583) 1.009 3.521 ( -0.583 -0.583 -0.583) 1.009 3.526 ( -1.441 -1.441 -1.441) 2.496 3.593 ( -1.632 -1.632 -1.632) 2.827 3.602 ( -1.100 -1.100 -1.100) 1.906 3.610 ( 0.863 0.863 0.863) 1.494 3.610 ( 0.863 0.863 0.863) 1.494 3.611 ( -1.242 -1.242 -1.242) 2.151 3.625 ( -0.166 -0.166 -0.166) 0.288 3.625 ( -0.166 -0.166 -0.166) 0.288 3.668 ( 0.491 0.491 0.491) 0.850 3.668 ( 0.491 0.491 0.491) 0.850 3.692 ( 0.745 0.745 0.745) 1.290 3.692 ( 0.745 0.745 0.745) 1.290 3.725 ( -0.625 -0.625 -0.625) 1.083 3.764 ( 1.083 1.083 1.083) 1.876 3.802 ( -1.163 -1.163 -1.163) 2.015 3.802 ( -1.163 -1.163 -1.163) 2.015 3.809 ( -1.282 -1.282 -1.282) 2.221 3.843 ( -0.505 -0.505 -0.505) 0.874 3.874 ( -1.535 -1.535 -1.535) 2.659 3.874 ( -1.535 -1.535 -1.535) 2.659 3.889 ( -0.355 -0.355 -0.355) 0.614 3.889 ( -0.355 -0.355 -0.355) 0.614 3.891 ( 0.486 0.486 0.486) 0.841 3.941 ( 0.134 0.134 0.134) 0.233 3.958 ( -0.256 -0.256 -0.256) 0.444 3.958 ( -0.256 -0.256 -0.256) 0.444 3.975 ( -0.755 -0.755 -0.755) 1.307 4.096 ( 3.506 3.506 3.506) 6.072 4.096 ( 3.506 3.506 3.506) 6.072 4.140 ( 0.339 0.339 0.339) 0.587 4.140 ( 0.339 0.339 0.339) 0.587 4.178 ( -0.112 -0.112 -0.112) 0.194 4.196 ( 0.278 0.278 0.278) 0.482 4.196 ( 0.278 0.278 0.278) 0.482 4.263 ( 0.335 0.335 0.335) 0.579 4.263 ( 0.335 0.335 0.335) 0.579 4.271 ( -0.532 -0.532 -0.532) 0.922 4.283 ( 0.516 0.516 0.516) 0.893 4.309 ( -0.011 -0.011 -0.011) 0.019 4.309 ( -0.011 -0.011 -0.011) 0.019 4.342 ( 1.081 1.081 1.081) 1.872 4.351 ( 0.509 0.509 0.509) 0.882 4.351 ( 0.509 0.509 0.509) 0.882 4.364 ( 1.020 1.020 1.020) 1.766 4.376 ( 0.621 0.621 0.621) 1.075 4.425 ( 2.136 2.136 2.136) 3.699 4.425 ( 2.136 2.136 2.136) 3.699 4.499 ( 1.979 1.979 1.979) 3.428 4.499 ( 1.979 1.979 1.979) 3.428 4.563 ( -1.398 -1.398 -1.398) 2.421 4.820 ( -5.160 -5.160 -5.160) 8.937 4.852 ( -1.059 -1.059 -1.059) 1.833 4.863 ( -0.694 -0.694 -0.694) 1.202 4.863 ( -0.694 -0.694 -0.694) 1.202 4.929 ( -2.151 -2.151 -2.151) 3.726 4.929 ( -2.151 -2.151 -2.151) 3.726 4.943 ( -1.855 -1.855 -1.855) 3.213 5.032 ( 0.417 0.417 0.417) 0.723 5.032 ( 0.417 0.417 0.417) 0.723 5.086 ( -1.514 -1.514 -1.514) 2.622 5.086 ( -1.514 -1.514 -1.514) 2.622 5.176 ( -0.000 -0.000 -0.000) 0.001 5.179 ( -0.355 -0.355 -0.355) 0.615 5.179 ( -0.355 -0.355 -0.355) 0.615 5.223 ( -2.393 -2.393 -2.393) 4.145 5.226 ( -2.106 -2.106 -2.106) 3.647 5.226 ( -2.106 -2.106 -2.106) 3.647 5.746 ( 1.475 1.475 1.475) 2.555 5.769 ( 1.690 1.690 1.690) 2.926 5.769 ( 1.690 1.690 1.690) 2.926 5.894 ( -0.673 -0.673 -0.673) 1.166 5.894 ( -0.673 -0.673 -0.673) 1.166 5.926 ( -1.078 -1.078 -1.078) 1.868 5.947 ( 0.943 0.943 0.943) 1.633 5.947 ( 0.943 0.943 0.943) 1.633 5.980 ( 0.252 0.252 0.252) 0.437 5.980 ( 0.252 0.252 0.252) 0.437 5.999 ( -1.261 -1.261 -1.261) 2.184 6.023 ( -0.226 -0.226 -0.226) 0.391 6.062 ( -0.261 -0.261 -0.261) 0.453 6.062 ( -0.261 -0.261 -0.261) 0.453 6.080 ( -0.684 -0.684 -0.684) 1.185 6.080 ( -0.684 -0.684 -0.684) 1.185 6.084 ( 1.404 1.404 1.404) 2.432 6.134 ( 1.645 1.645 1.645) 2.849 6.149 ( 1.161 1.161 1.161) 2.011 6.149 ( 1.161 1.161 1.161) 2.011 6.170 ( 1.463 1.463 1.463) 2.533 6.170 ( 1.463 1.463 1.463) 2.533 6.255 ( 2.404 2.404 2.404) 4.164 6.330 ( 0.491 0.491 0.491) 0.850 10.708 ( 0.502 0.502 0.502) 0.869 10.717 ( 0.072 0.072 0.072) 0.124 10.717 ( 0.072 0.072 0.072) 0.124 10.735 ( 0.199 0.199 0.199) 0.345 10.735 ( 0.199 0.199 0.199) 0.345 10.735 ( -0.037 -0.037 -0.037) 0.064 10.769 ( 1.320 1.320 1.320) 2.286 10.769 ( 1.320 1.320 1.320) 2.286 10.796 ( 0.575 0.575 0.575) 0.996 10.814 ( 0.431 0.431 0.431) 0.747 10.858 ( 0.216 0.216 0.216) 0.374 10.928 ( -1.330 -1.330 -1.330) 2.304 10.928 ( -1.330 -1.330 -1.330) 2.304 10.951 ( -1.506 -1.506 -1.506) 2.608 11.018 ( 1.176 1.176 1.176) 2.036 11.018 ( 1.176 1.176 1.176) 2.036 11.077 ( -0.047 -0.047 -0.047) 0.082 11.079 ( -0.263 -0.263 -0.263) 0.455 11.079 ( -0.263 -0.263 -0.263) 0.455 11.084 ( 2.556 2.556 2.556) 4.427 11.096 ( 0.241 0.241 0.241) 0.417 11.096 ( 0.241 0.241 0.241) 0.417 11.184 ( -0.546 -0.546 -0.546) 0.945 11.184 ( -0.546 -0.546 -0.546) 0.945 11.251 ( 1.886 1.886 1.886) 3.267 11.327 ( 2.080 2.080 2.080) 3.602 11.370 ( 1.428 1.428 1.428) 2.473 11.370 ( 1.428 1.428 1.428) 2.473 11.612 ( -2.870 -2.870 -2.870) 4.971 11.626 ( -2.352 -2.352 -2.352) 4.074 11.626 ( -2.352 -2.352 -2.352) 4.074 11.721 ( -4.026 -4.026 -4.026) 6.973 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -10.786 11.966 11.966) 20.067 1.057 ( 10.786 11.966 11.966) 20.067 1.158 ( -12.375 12.746 12.746) 21.865 1.158 ( 12.375 12.746 12.746) 21.865 1.439 ( -0.219 1.350 1.350) 1.922 1.439 ( 0.219 1.350 1.350) 1.922 1.501 ( -0.085 -1.590 -1.590) 2.250 1.501 ( 0.085 -1.590 -1.590) 2.250 1.630 ( -0.030 -1.115 -1.115) 1.577 1.630 ( 0.030 -1.115 -1.115) 1.577 1.667 ( -0.012 -0.656 -0.656) 0.928 1.667 ( 0.012 -0.656 -0.656) 0.928 1.730 ( -4.080 1.707 1.707) 4.741 1.730 ( 4.080 1.707 1.707) 4.741 1.775 ( -9.280 1.204 1.204) 9.435 1.775 ( 9.280 1.204 1.204) 9.435 1.851 ( -8.569 -0.529 -0.529) 8.602 1.851 ( 8.569 -0.529 -0.529) 8.602 1.898 ( -8.295 2.354 2.354) 8.939 1.898 ( 8.295 2.354 2.354) 8.939 1.935 ( -2.774 -2.464 -2.464) 4.454 1.935 ( 2.774 -2.464 -2.464) 4.454 2.031 ( -0.205 2.114 2.114) 2.996 2.031 ( 0.205 2.114 2.114) 2.996 2.047 ( -0.048 -1.124 -1.124) 1.591 2.047 ( 0.048 -1.124 -1.124) 1.591 2.140 ( -3.423 1.278 1.278) 3.871 2.140 ( 3.423 1.278 1.278) 3.871 2.160 ( -0.445 -0.730 -0.730) 1.125 2.160 ( 0.445 -0.730 -0.730) 1.125 2.188 ( -0.259 -1.993 -1.993) 2.831 2.188 ( 0.259 -1.993 -1.993) 2.831 2.235 ( -1.410 0.852 0.852) 1.855 2.235 ( 1.410 0.852 0.852) 1.855 2.278 ( -1.673 -0.765 -0.765) 1.993 2.278 ( 1.673 -0.765 -0.765) 1.993 2.331 ( -0.052 -2.981 -2.981) 4.216 2.331 ( 0.052 -2.981 -2.981) 4.216 2.363 ( -0.763 -0.047 -0.047) 0.766 2.363 ( 0.763 -0.047 -0.047) 0.766 2.401 ( -2.406 -1.986 -1.986) 3.698 2.401 ( 2.406 -1.986 -1.986) 3.698 2.442 ( -0.723 -1.057 -1.057) 1.660 2.442 ( 0.723 -1.057 -1.057) 1.660 2.517 ( -1.397 -0.455 -0.455) 1.538 2.517 ( 1.397 -0.455 -0.455) 1.538 2.544 ( -0.883 -3.299 -3.299) 4.748 2.544 ( 0.883 -3.299 -3.299) 4.748 2.592 ( -0.130 -0.190 -0.190) 0.298 2.592 ( 0.130 -0.190 -0.190) 0.298 2.617 ( -1.194 -1.352 -1.352) 2.254 2.617 ( 1.194 -1.352 -1.352) 2.254 2.666 ( -2.126 -0.352 -0.352) 2.184 2.666 ( 2.126 -0.352 -0.352) 2.184 2.701 ( -0.779 -2.223 -2.223) 3.239 2.701 ( 0.779 -2.223 -2.223) 3.239 2.740 ( -0.059 -0.297 -0.297) 0.425 2.740 ( 0.059 -0.297 -0.297) 0.425 2.758 ( -1.685 -2.017 -2.017) 3.314 2.758 ( 1.685 -2.017 -2.017) 3.314 2.799 ( -0.176 -1.080 -1.080) 1.537 2.799 ( 0.176 -1.080 -1.080) 1.537 2.816 ( -0.572 -1.332 -1.332) 1.969 2.816 ( 0.572 -1.332 -1.332) 1.969 2.868 ( -1.101 -1.597 -1.597) 2.512 2.868 ( 1.101 -1.597 -1.597) 2.512 2.916 ( -0.711 -3.396 -3.396) 4.856 2.916 ( 0.711 -3.396 -3.396) 4.856 2.986 ( -0.257 -4.100 -4.100) 5.804 2.986 ( 0.257 -4.100 -4.100) 5.804 3.008 ( -0.976 2.599 2.599) 3.803 3.008 ( 0.976 2.599 2.599) 3.803 3.069 ( -0.019 1.598 1.598) 2.260 3.069 ( 0.019 1.598 1.598) 2.260 3.133 ( -0.736 2.976 2.976) 4.273 3.133 ( 0.736 2.976 2.976) 4.273 3.174 ( -0.006 1.689 1.689) 2.389 3.174 ( 0.006 1.689 1.689) 2.389 3.190 ( -0.332 1.540 1.540) 2.203 3.190 ( 0.332 1.540 1.540) 2.203 3.262 ( -2.449 0.409 0.409) 2.516 3.262 ( 2.449 0.409 0.409) 2.516 3.326 ( -1.661 1.264 1.264) 2.440 3.326 ( 1.661 1.264 1.264) 2.440 3.374 ( -0.455 0.829 0.829) 1.257 3.374 ( 0.455 0.829 0.829) 1.257 3.409 ( -0.082 1.587 1.587) 2.245 3.409 ( 0.082 1.587 1.587) 2.245 3.459 ( -0.327 2.077 2.077) 2.955 3.459 ( 0.327 2.077 2.077) 2.955 3.475 ( -0.346 1.805 1.805) 2.576 3.475 ( 0.346 1.805 1.805) 2.576 3.510 ( -0.492 0.060 0.060) 0.500 3.510 ( 0.492 0.060 0.060) 0.500 3.562 ( -0.498 -2.247 -2.247) 3.217 3.562 ( 0.498 -2.247 -2.247) 3.217 3.608 ( -0.051 -0.971 -0.971) 1.375 3.608 ( 0.051 -0.971 -0.971) 1.375 3.629 ( -0.572 -0.082 -0.082) 0.584 3.629 ( 0.572 -0.082 -0.082) 0.584 3.663 ( -1.844 -0.273 -0.273) 1.884 3.663 ( 1.844 -0.273 -0.273) 1.884 3.695 ( -1.680 -1.006 -1.006) 2.201 3.695 ( 1.680 -1.006 -1.006) 2.201 3.707 ( -0.425 -1.112 -1.112) 1.629 3.707 ( 0.425 -1.112 -1.112) 1.629 3.764 ( -0.032 -0.495 -0.495) 0.701 3.764 ( 0.032 -0.495 -0.495) 0.701 3.814 ( -2.301 -0.562 -0.562) 2.434 3.814 ( 2.301 -0.562 -0.562) 2.434 3.835 ( -3.309 0.051 0.051) 3.310 3.835 ( 3.309 0.051 0.051) 3.310 3.859 ( -0.170 -2.206 -2.206) 3.125 3.859 ( 0.170 -2.206 -2.206) 3.125 3.904 ( -0.506 0.240 0.240) 0.609 3.904 ( 0.506 0.240 0.240) 0.609 3.943 ( -0.530 0.237 0.237) 0.628 3.943 ( 0.530 0.237 0.237) 0.628 3.962 ( -1.162 0.261 0.261) 1.219 3.962 ( 1.162 0.261 0.261) 1.219 4.132 ( -0.246 2.047 2.047) 2.906 4.132 ( 0.246 2.047 2.047) 2.906 4.147 ( -0.837 1.195 1.195) 1.886 4.147 ( 0.837 1.195 1.195) 1.886 4.189 ( -0.010 0.851 0.851) 1.204 4.189 ( 0.010 0.851 0.851) 1.204 4.229 ( -2.000 0.333 0.333) 2.055 4.229 ( 2.000 0.333 0.333) 2.055 4.258 ( -0.859 0.119 0.119) 0.875 4.258 ( 0.859 0.119 0.119) 0.875 4.298 ( -0.133 -0.152 -0.152) 0.252 4.298 ( 0.133 -0.152 -0.152) 0.252 4.341 ( -0.914 0.516 0.516) 1.169 4.341 ( 0.914 0.516 0.516) 1.169 4.359 ( -0.021 0.680 0.680) 0.963 4.359 ( 0.021 0.680 0.680) 0.963 4.384 ( -0.027 1.001 1.001) 1.415 4.384 ( 0.027 1.001 1.001) 1.415 4.471 ( -2.000 1.515 1.515) 2.931 4.471 ( 2.000 1.515 1.515) 2.931 4.492 ( -1.917 2.038 2.038) 3.461 4.492 ( 1.917 2.038 2.038) 3.461 4.653 ( -8.875 -1.667 -1.667) 9.183 4.653 ( 8.875 -1.667 -1.667) 9.183 4.841 ( -0.277 -0.795 -0.795) 1.158 4.841 ( 0.277 -0.795 -0.795) 1.158 4.875 ( -1.308 -1.585 -1.585) 2.595 4.875 ( 1.308 -1.585 -1.585) 2.595 4.932 ( -0.005 -3.325 -3.325) 4.702 4.932 ( 0.005 -3.325 -3.325) 4.702 5.046 ( -1.687 -0.397 -0.397) 1.778 5.046 ( 1.687 -0.397 -0.397) 1.778 5.057 ( -1.238 -0.598 -0.598) 1.500 5.057 ( 1.238 -0.598 -0.598) 1.500 5.164 ( -0.050 -0.249 -0.249) 0.356 5.164 ( 0.050 -0.249 -0.249) 0.356 5.196 ( -0.457 -1.891 -1.891) 2.713 5.196 ( 0.457 -1.891 -1.891) 2.713 5.207 ( -0.588 -2.258 -2.258) 3.246 5.207 ( 0.588 -2.258 -2.258) 3.246 5.760 ( -0.157 2.236 2.236) 3.166 5.760 ( 0.157 2.236 2.236) 3.166 5.850 ( -3.260 -0.413 -0.413) 3.312 5.850 ( 3.260 -0.413 -0.413) 3.312 5.904 ( -0.882 -1.096 -1.096) 1.783 5.904 ( 0.882 -1.096 -1.096) 1.783 5.952 ( -0.388 0.929 0.929) 1.369 5.952 ( 0.388 0.929 0.929) 1.369 5.985 ( -0.055 0.104 0.104) 0.156 5.985 ( 0.055 0.104 0.104) 0.156 6.004 ( -1.054 -0.425 -0.425) 1.213 6.004 ( 1.054 -0.425 -0.425) 1.213 6.056 ( -0.433 -0.348 -0.348) 0.655 6.056 ( 0.433 -0.348 -0.348) 0.655 6.075 ( -0.333 -0.910 -0.910) 1.329 6.075 ( 0.333 -0.910 -0.910) 1.329 6.122 ( -1.640 2.153 2.153) 3.459 6.122 ( 1.640 2.153 2.153) 3.459 6.173 ( -0.429 1.851 1.851) 2.652 6.173 ( 0.429 1.851 1.851) 2.652 6.184 ( -0.033 1.238 1.238) 1.752 6.184 ( 0.033 1.238 1.238) 1.752 6.305 ( -2.467 1.339 1.339) 3.110 6.305 ( 2.467 1.339 1.339) 3.110 10.715 ( -0.156 0.300 0.300) 0.453 10.715 ( 0.156 0.300 0.300) 0.453 10.726 ( -0.664 0.115 0.115) 0.684 10.726 ( 0.664 0.115 0.115) 0.684 10.738 ( -0.004 0.115 0.115) 0.162 10.738 ( 0.004 0.115 0.115) 0.162 10.781 ( -0.098 1.679 1.679) 2.377 10.781 ( 0.098 1.679 1.679) 2.377 10.820 ( -0.248 0.520 0.520) 0.777 10.820 ( 0.248 0.520 0.520) 0.777 10.882 ( -2.449 -0.770 -0.770) 2.680 10.882 ( 2.449 -0.770 -0.770) 2.680 10.926 ( -0.548 -1.587 -1.587) 2.310 10.926 ( 0.548 -1.587 -1.587) 2.310 11.043 ( -0.250 0.688 0.688) 1.004 11.043 ( 0.250 0.688 0.688) 1.004 11.052 ( -0.095 0.540 0.540) 0.769 11.052 ( 0.095 0.540 0.540) 0.769 11.080 ( -0.009 1.266 1.266) 1.791 11.080 ( 0.009 1.266 1.266) 1.791 11.142 ( -1.596 1.112 1.112) 2.240 11.142 ( 1.596 1.112 1.112) 2.240 11.162 ( -0.923 -0.438 -0.438) 1.112 11.162 ( 0.923 -0.438 -0.438) 1.112 11.292 ( -2.165 3.124 3.124) 4.919 11.292 ( 2.165 3.124 3.124) 4.919 11.424 ( -0.230 -0.011 -0.011) 0.231 11.424 ( 0.230 -0.011 -0.011) 0.231 11.552 ( -0.227 -2.169 -2.169) 3.076 11.552 ( 0.227 -2.169 -2.169) 3.076 11.654 ( -2.305 -4.647 -4.647) 6.965 11.654 ( 2.305 -4.647 -4.647) 6.965 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.000 0.000 13.679) 13.679 1.249 ( 0.000 0.000 13.679) 13.679 1.258 ( -0.000 -0.000 12.049) 12.049 1.336 ( -0.000 -0.000 11.258) 11.258 1.412 ( 0.000 0.000 2.848) 2.848 1.412 ( 0.000 0.000 2.848) 2.848 1.480 ( 0.000 0.000 4.023) 4.023 1.500 ( 0.000 0.000 2.903) 2.903 1.594 ( 0.000 0.000 -4.081) 4.081 1.594 ( 0.000 0.000 -4.081) 4.081 1.694 ( 0.000 0.000 -3.991) 3.991 1.701 ( 0.000 0.000 -2.996) 2.996 1.741 ( 0.000 0.000 -7.818) 7.818 1.762 ( 0.000 0.000 -6.728) 6.728 1.762 ( 0.000 0.000 -6.728) 6.728 1.831 ( 0.000 0.000 -5.186) 5.186 1.841 ( 0.000 0.000 2.951) 2.951 1.876 ( 0.000 0.000 3.409) 3.409 1.876 ( 0.000 0.000 3.409) 3.409 1.918 ( 0.000 0.000 -6.209) 6.209 1.985 ( -0.000 -0.000 -3.719) 3.719 1.987 ( 0.000 0.000 0.537) 0.537 1.987 ( 0.000 0.000 0.537) 0.537 2.045 ( 0.000 0.000 4.130) 4.130 2.063 ( 0.000 0.000 -4.791) 4.791 2.088 ( 0.000 0.000 1.318) 1.318 2.098 ( 0.000 0.000 3.876) 3.876 2.098 ( 0.000 0.000 3.876) 3.876 2.143 ( 0.000 0.000 5.693) 5.693 2.151 ( 0.000 0.000 1.561) 1.561 2.173 ( 0.000 0.000 2.616) 2.616 2.173 ( 0.000 0.000 2.616) 2.616 2.183 ( 0.000 0.000 7.842) 7.842 2.235 ( 0.000 0.000 0.583) 0.583 2.235 ( 0.000 0.000 0.583) 0.583 2.267 ( 0.000 0.000 -3.638) 3.638 2.290 ( 0.000 0.000 3.802) 3.802 2.333 ( 0.000 0.000 4.883) 4.883 2.341 ( 0.000 0.000 -1.167) 1.167 2.379 ( -0.000 -0.000 -4.879) 4.879 2.379 ( 0.000 0.000 -4.879) 4.879 2.402 ( 0.000 0.000 0.219) 0.219 2.402 ( 0.000 0.000 0.219) 0.219 2.417 ( -0.000 -0.000 0.263) 0.263 2.479 ( 0.000 0.000 -5.611) 5.611 2.513 ( 0.000 0.000 2.012) 2.012 2.513 ( 0.000 0.000 2.012) 2.012 2.521 ( 0.000 0.000 -3.127) 3.127 2.569 ( 0.000 0.000 3.064) 3.064 2.590 ( 0.000 0.000 1.535) 1.535 2.608 ( 0.000 0.000 -0.667) 0.667 2.608 ( -0.000 -0.000 -0.667) 0.667 2.632 ( 0.000 0.000 -0.219) 0.219 2.691 ( 0.000 0.000 -1.383) 1.383 2.698 ( -0.000 -0.000 -2.258) 2.258 2.698 ( 0.000 0.000 -2.258) 2.258 2.702 ( 0.000 0.000 -3.809) 3.809 2.733 ( 0.000 0.000 -3.677) 3.677 2.743 ( 0.000 0.000 -4.675) 4.675 2.743 ( 0.000 0.000 -4.675) 4.675 2.756 ( 0.000 0.000 -5.880) 5.880 2.774 ( 0.000 0.000 -4.951) 4.951 2.815 ( 0.000 0.000 -6.258) 6.258 2.815 ( 0.000 0.000 -6.258) 6.258 2.836 ( 0.000 0.000 -0.908) 0.908 2.854 ( 0.000 0.000 0.423) 0.423 2.892 ( -0.000 -0.000 -1.546) 1.546 2.899 ( 0.000 0.000 -3.493) 3.493 2.899 ( 0.000 0.000 -3.493) 3.493 2.970 ( 0.000 0.000 -6.065) 6.065 3.039 ( 0.000 0.000 5.907) 5.907 3.059 ( 0.000 0.000 3.781) 3.781 3.059 ( 0.000 0.000 3.781) 3.781 3.084 ( 0.000 0.000 3.427) 3.427 3.171 ( 0.000 0.000 0.617) 0.617 3.171 ( 0.000 0.000 0.617) 0.617 3.190 ( 0.000 0.000 -3.058) 3.058 3.204 ( -0.000 -0.000 4.836) 4.836 3.204 ( -0.000 -0.000 4.836) 4.836 3.207 ( 0.000 0.000 -2.233) 2.233 3.274 ( 0.000 0.000 6.839) 6.839 3.289 ( 0.000 0.000 -0.556) 0.556 3.289 ( 0.000 0.000 -0.556) 0.556 3.370 ( 0.000 0.000 6.422) 6.422 3.410 ( 0.000 0.000 1.011) 1.011 3.410 ( 0.000 0.000 1.011) 1.011 3.414 ( 0.000 0.000 4.160) 4.160 3.427 ( 0.000 0.000 1.731) 1.731 3.432 ( 0.000 0.000 -0.752) 0.752 3.451 ( 0.000 0.000 -2.671) 2.671 3.487 ( 0.000 0.000 0.580) 0.580 3.487 ( 0.000 0.000 0.580) 0.580 3.532 ( 0.000 0.000 1.290) 1.290 3.558 ( 0.000 0.000 -1.928) 1.928 3.558 ( 0.000 0.000 -1.928) 1.928 3.568 ( 0.000 0.000 1.000) 1.000 3.575 ( 0.000 0.000 -3.316) 3.316 3.609 ( -0.000 -0.000 0.106) 0.106 3.609 ( 0.000 0.000 0.106) 0.106 3.639 ( -0.000 -0.000 1.866) 1.866 3.640 ( 0.000 0.000 -2.432) 2.432 3.648 ( -0.000 -0.000 1.506) 1.506 3.648 ( 0.000 0.000 1.506) 1.506 3.673 ( -0.000 -0.000 -2.256) 2.256 3.712 ( 0.000 0.000 -2.484) 2.484 3.712 ( 0.000 0.000 -2.484) 2.484 3.740 ( 0.000 0.000 0.242) 0.242 3.776 ( 0.000 0.000 0.122) 0.122 3.802 ( 0.000 0.000 -2.818) 2.818 3.802 ( 0.000 0.000 -2.818) 2.818 3.803 ( -0.000 -0.000 -4.779) 4.779 3.835 ( 0.000 0.000 -3.456) 3.456 3.863 ( 0.000 0.000 2.420) 2.420 3.876 ( 0.000 0.000 1.457) 1.457 3.876 ( 0.000 0.000 1.457) 1.457 3.898 ( 0.000 0.000 2.448) 2.448 3.926 ( 0.000 0.000 1.053) 1.053 3.961 ( 0.000 0.000 1.561) 1.561 3.973 ( 0.000 0.000 -2.136) 2.136 3.973 ( 0.000 0.000 -2.136) 2.136 4.147 ( 0.000 0.000 3.268) 3.268 4.147 ( 0.000 0.000 3.268) 3.268 4.149 ( 0.000 0.000 0.529) 0.529 4.173 ( 0.000 0.000 1.347) 1.347 4.203 ( 0.000 0.000 2.161) 2.161 4.203 ( 0.000 0.000 2.161) 2.161 4.224 ( 0.000 0.000 -1.455) 1.455 4.249 ( 0.000 0.000 -1.324) 1.324 4.249 ( 0.000 0.000 -1.324) 1.324 4.251 ( -0.000 -0.000 5.466) 5.466 4.262 ( 0.000 0.000 -2.264) 2.264 4.339 ( 0.000 0.000 0.571) 0.571 4.339 ( 0.000 0.000 0.571) 0.571 4.351 ( 0.000 0.000 0.347) 0.347 4.364 ( 0.000 0.000 -1.562) 1.562 4.384 ( 0.000 0.000 -3.262) 3.262 4.394 ( 0.000 0.000 3.342) 3.342 4.394 ( 0.000 0.000 3.342) 3.342 4.463 ( 0.000 0.000 3.039) 3.039 4.500 ( 0.000 0.000 1.818) 1.818 4.565 ( 0.000 0.000 2.971) 2.971 4.581 ( 0.000 0.000 -2.352) 2.352 4.581 ( 0.000 0.000 -2.352) 2.352 4.587 ( -0.000 -0.000 -1.552) 1.552 4.814 ( 0.000 0.000 0.731) 0.731 4.838 ( 0.000 0.000 -0.314) 0.314 4.844 ( 0.000 0.000 -0.432) 0.432 4.844 ( 0.000 0.000 -0.432) 0.432 4.881 ( 0.000 0.000 -2.362) 2.362 4.934 ( 0.000 0.000 -7.211) 7.211 5.038 ( 0.000 0.000 0.142) 0.142 5.038 ( 0.000 0.000 0.142) 0.142 5.052 ( 0.000 0.000 -0.788) 0.788 5.052 ( 0.000 0.000 -0.788) 0.788 5.153 ( 0.000 0.000 -0.084) 0.084 5.156 ( 0.000 0.000 0.070) 0.070 5.159 ( 0.000 0.000 -0.030) 0.030 5.184 ( -0.000 -0.000 -1.795) 1.795 5.194 ( 0.000 0.000 -3.176) 3.176 5.194 ( 0.000 0.000 -3.176) 3.176 5.761 ( 0.000 0.000 4.392) 4.392 5.822 ( 0.000 0.000 0.474) 0.474 5.846 ( -0.000 -0.000 -0.561) 0.561 5.846 ( 0.000 0.000 -0.561) 0.561 5.876 ( -0.000 -0.000 -1.711) 1.711 5.895 ( 0.000 0.000 -1.902) 1.902 5.954 ( 0.000 0.000 1.246) 1.246 5.968 ( 0.000 0.000 1.206) 1.206 5.968 ( 0.000 0.000 1.206) 1.206 5.998 ( 0.000 0.000 -0.789) 0.789 6.000 ( 0.000 0.000 -2.054) 2.054 6.011 ( 0.000 0.000 -2.065) 2.065 6.044 ( 0.000 0.000 1.075) 1.075 6.044 ( 0.000 0.000 1.075) 1.075 6.070 ( 0.000 0.000 -1.266) 1.266 6.070 ( 0.000 0.000 -1.266) 1.266 6.154 ( 0.000 0.000 3.852) 3.852 6.168 ( 0.000 0.000 3.058) 3.058 6.168 ( 0.000 0.000 3.058) 3.058 6.175 ( 0.000 0.000 2.103) 2.103 6.200 ( 0.000 0.000 2.387) 2.387 6.224 ( 0.000 0.000 0.306) 0.306 6.316 ( 0.000 0.000 -0.503) 0.503 6.316 ( 0.000 0.000 -0.503) 0.503 10.716 ( 0.000 0.000 0.434) 0.434 10.725 ( 0.000 0.000 0.327) 0.327 10.727 ( 0.000 0.000 0.217) 0.217 10.727 ( 0.000 0.000 0.217) 0.217 10.733 ( -0.000 -0.000 -0.043) 0.043 10.743 ( 0.000 0.000 -0.434) 0.434 10.788 ( 0.000 0.000 3.157) 3.157 10.818 ( 0.000 0.000 1.589) 1.589 10.818 ( 0.000 0.000 1.589) 1.589 10.853 ( 0.000 0.000 -0.194) 0.194 10.871 ( -0.000 -0.000 -0.515) 0.515 10.871 ( 0.000 0.000 -0.515) 0.515 10.885 ( -0.000 -0.000 -2.338) 2.338 10.913 ( 0.000 0.000 -1.949) 1.949 11.043 ( 0.000 0.000 1.293) 1.293 11.043 ( 0.000 0.000 1.293) 1.293 11.065 ( -0.000 -0.000 5.168) 5.168 11.066 ( 0.000 0.000 -0.332) 0.332 11.066 ( 0.000 0.000 -0.332) 0.332 11.124 ( 0.000 0.000 0.686) 0.686 11.148 ( 0.000 0.000 -0.162) 0.162 11.148 ( 0.000 0.000 -0.162) 0.162 11.157 ( 0.000 0.000 -0.276) 0.276 11.171 ( 0.000 0.000 -1.344) 1.344 11.345 ( 0.000 0.000 5.195) 5.195 11.360 ( 0.000 0.000 2.495) 2.495 11.360 ( 0.000 0.000 2.495) 2.495 11.486 ( 0.000 0.000 -1.151) 1.151 11.491 ( 0.000 0.000 -1.636) 1.636 11.553 ( 0.000 0.000 -4.540) 4.540 11.553 ( 0.000 0.000 -4.540) 4.540 11.605 ( -0.000 -0.000 -5.829) 5.829 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.525 ( -3.995 -3.995 -3.995) 6.919 1.525 ( -3.409 -3.409 -3.409) 5.905 1.525 ( -3.018 -3.018 -3.018) 5.227 1.525 ( 3.018 3.018 3.018) 5.227 1.525 ( 3.409 3.409 3.409) 5.905 1.525 ( 3.995 3.995 3.995) 6.919 1.631 ( -0.919 -0.919 -0.919) 1.592 1.631 ( -0.939 -0.939 -0.939) 1.626 1.631 ( -0.415 -0.415 -0.415) 0.718 1.631 ( 0.415 0.415 0.415) 0.718 1.631 ( 0.939 0.939 0.939) 1.626 1.631 ( 0.919 0.919 0.919) 1.592 1.932 ( -2.444 -2.444 -2.444) 4.234 1.932 ( -2.496 -2.496 -2.496) 4.324 1.932 ( -1.578 -1.578 -1.578) 2.733 1.932 ( 1.578 1.578 1.578) 2.733 1.932 ( 2.496 2.496 2.496) 4.324 1.932 ( 2.444 2.444 2.444) 4.234 2.038 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.134 ( -2.180 -2.180 -2.180) 3.777 2.134 ( -2.013 -2.013 -2.013) 3.486 2.134 ( -1.820 -1.820 -1.820) 3.152 2.134 ( 1.820 1.820 1.820) 3.152 2.134 ( 2.013 2.013 2.013) 3.486 2.134 ( 2.180 2.180 2.180) 3.777 2.197 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.326 ( -2.433 -2.433 -2.433) 4.214 2.326 ( -2.485 -2.485 -2.485) 4.304 2.326 ( -1.078 -1.078 -1.078) 1.867 2.326 ( 1.078 1.078 1.078) 1.867 2.326 ( 2.485 2.485 2.485) 4.304 2.326 ( 2.433 2.433 2.433) 4.214 2.397 ( -1.782 -1.782 -1.782) 3.087 2.397 ( -1.815 -1.815 -1.815) 3.144 2.397 ( -0.615 -0.615 -0.615) 1.066 2.397 ( 0.615 0.615 0.615) 1.066 2.397 ( 1.815 1.815 1.815) 3.144 2.397 ( 1.782 1.782 1.782) 3.087 2.571 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.628 ( -1.625 -1.625 -1.625) 2.815 2.628 ( -1.654 -1.654 -1.654) 2.864 2.628 ( -1.215 -1.215 -1.215) 2.104 2.628 ( 1.215 1.215 1.215) 2.104 2.628 ( 1.654 1.654 1.654) 2.864 2.628 ( 1.625 1.625 1.625) 2.815 2.671 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.686 ( -1.451 -1.451 -1.451) 2.514 2.686 ( -1.483 -1.483 -1.483) 2.569 2.686 ( -0.684 -0.684 -0.684) 1.185 2.686 ( 0.684 0.684 0.684) 1.185 2.686 ( 1.483 1.483 1.483) 2.569 2.686 ( 1.451 1.451 1.451) 2.514 2.871 ( -1.133 -1.133 -1.133) 1.962 2.871 ( -1.034 -1.034 -1.034) 1.792 2.871 ( -0.931 -0.931 -0.931) 1.613 2.871 ( 0.931 0.931 0.931) 1.613 2.871 ( 1.034 1.034 1.034) 1.792 2.871 ( 1.133 1.133 1.133) 1.962 3.138 ( -1.649 -1.649 -1.649) 2.857 3.138 ( -1.686 -1.686 -1.686) 2.920 3.138 ( -0.974 -0.974 -0.974) 1.688 3.138 ( 0.974 0.974 0.974) 1.688 3.138 ( 1.686 1.686 1.686) 2.920 3.138 ( 1.649 1.649 1.649) 2.857 3.142 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.402 ( -1.886 -1.886 -1.886) 3.267 3.402 ( -1.897 -1.897 -1.897) 3.285 3.402 ( -1.726 -1.726 -1.726) 2.989 3.402 ( 1.726 1.726 1.726) 2.989 3.402 ( 1.897 1.897 1.897) 3.285 3.402 ( 1.886 1.886 1.886) 3.267 3.513 ( -2.821 -2.821 -2.821) 4.886 3.513 ( -2.874 -2.874 -2.874) 4.979 3.513 ( -0.997 -0.997 -0.997) 1.726 3.513 ( 0.997 0.997 0.997) 1.726 3.513 ( 2.874 2.874 2.874) 4.979 3.513 ( 2.821 2.821 2.821) 4.886 3.522 ( -0.000 -0.000 -0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.622 ( -2.102 -2.102 -2.102) 3.640 3.622 ( -2.080 -2.080 -2.080) 3.602 3.622 ( -2.003 -2.003 -2.003) 3.469 3.622 ( 2.003 2.003 2.003) 3.469 3.622 ( 2.080 2.080 2.080) 3.602 3.622 ( 2.102 2.102 2.102) 3.640 3.671 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.760 ( -1.207 -1.207 -1.207) 2.091 3.760 ( -1.144 -1.144 -1.144) 1.981 3.760 ( -1.049 -1.049 -1.049) 1.817 3.760 ( 1.049 1.049 1.049) 1.817 3.760 ( 1.144 1.144 1.144) 1.981 3.760 ( 1.207 1.207 1.207) 2.091 3.911 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.934 ( -1.315 -1.315 -1.315) 2.278 3.934 ( -1.282 -1.282 -1.282) 2.220 3.934 ( -1.205 -1.205 -1.205) 2.088 3.934 ( 1.205 1.205 1.205) 2.088 3.934 ( 1.282 1.282 1.282) 2.220 3.934 ( 1.315 1.315 1.315) 2.278 4.195 ( -1.517 -1.517 -1.517) 2.628 4.195 ( -1.336 -1.336 -1.336) 2.315 4.195 ( -1.190 -1.190 -1.190) 2.061 4.195 ( 1.190 1.190 1.190) 2.061 4.195 ( 1.336 1.336 1.336) 2.315 4.195 ( 1.517 1.517 1.517) 2.628 4.225 ( -0.000 -0.000 -0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.345 ( -0.791 -0.791 -0.791) 1.370 4.345 ( -0.791 -0.791 -0.791) 1.370 4.345 ( -0.791 -0.791 -0.791) 1.370 4.345 ( 0.791 0.791 0.791) 1.370 4.345 ( 0.791 0.791 0.791) 1.370 4.345 ( 0.791 0.791 0.791) 1.370 4.442 ( 0.000 0.000 0.000) 0.000 4.442 ( 0.000 0.000 0.000) 0.000 4.546 ( -2.134 -2.134 -2.134) 3.696 4.546 ( -1.491 -1.491 -1.491) 2.583 4.546 ( -1.331 -1.331 -1.331) 2.305 4.546 ( 1.331 1.331 1.331) 2.305 4.546 ( 1.491 1.491 1.491) 2.583 4.546 ( 2.134 2.134 2.134) 3.696 4.839 ( -0.975 -0.975 -0.975) 1.688 4.839 ( -0.652 -0.652 -0.652) 1.130 4.839 ( -0.587 -0.587 -0.587) 1.016 4.839 ( 0.587 0.587 0.587) 1.016 4.839 ( 0.652 0.652 0.652) 1.130 4.839 ( 0.975 0.975 0.975) 1.688 5.040 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.158 ( -0.244 -0.244 -0.244) 0.423 5.158 ( -0.245 -0.245 -0.245) 0.424 5.158 ( -0.233 -0.233 -0.233) 0.403 5.158 ( 0.233 0.233 0.233) 0.403 5.158 ( 0.245 0.245 0.245) 0.424 5.158 ( 0.244 0.244 0.244) 0.423 5.842 ( -1.452 -1.452 -1.452) 2.515 5.842 ( -1.143 -1.143 -1.143) 1.980 5.842 ( -1.008 -1.008 -1.008) 1.746 5.842 ( 1.008 1.008 1.008) 1.746 5.842 ( 1.143 1.143 1.143) 1.980 5.842 ( 1.452 1.452 1.452) 2.515 5.982 ( -0.484 -0.484 -0.484) 0.838 5.982 ( -0.480 -0.480 -0.480) 0.831 5.982 ( -0.464 -0.464 -0.464) 0.804 5.982 ( 0.464 0.464 0.464) 0.804 5.982 ( 0.480 0.480 0.480) 0.831 5.982 ( 0.484 0.484 0.484) 0.838 6.055 ( 0.000 0.000 0.000) 0.000 6.055 ( 0.000 0.000 0.000) 0.000 6.055 ( 0.000 0.000 0.000) 0.000 6.055 ( 0.000 0.000 0.000) 0.000 6.212 ( -0.898 -0.898 -0.898) 1.556 6.212 ( -0.556 -0.556 -0.556) 0.962 6.212 ( -0.509 -0.509 -0.509) 0.882 6.212 ( 0.509 0.509 0.509) 0.882 6.212 ( 0.556 0.556 0.556) 0.962 6.212 ( 0.898 0.898 0.898) 1.556 6.303 ( 0.000 0.000 0.000) 0.000 6.303 ( 0.000 0.000 0.000) 0.000 10.730 ( -0.282 -0.282 -0.282) 0.489 10.730 ( -0.285 -0.285 -0.285) 0.494 10.730 ( -0.235 -0.235 -0.235) 0.407 10.730 ( 0.235 0.235 0.235) 0.407 10.730 ( 0.285 0.285 0.285) 0.494 10.730 ( 0.282 0.282 0.282) 0.489 10.845 ( 0.000 0.000 0.000) 0.000 10.845 ( 0.000 0.000 0.000) 0.000 10.857 ( -1.234 -1.234 -1.234) 2.137 10.857 ( -1.244 -1.244 -1.244) 2.154 10.857 ( -1.087 -1.087 -1.087) 1.883 10.857 ( 1.087 1.087 1.087) 1.883 10.857 ( 1.244 1.244 1.244) 2.154 10.857 ( 1.234 1.234 1.234) 2.137 11.062 ( 0.000 0.000 0.000) 0.000 11.062 ( 0.000 0.000 0.000) 0.000 11.062 ( 0.000 0.000 0.000) 0.000 11.062 ( 0.000 0.000 0.000) 0.000 11.142 ( -0.999 -0.999 -0.999) 1.730 11.142 ( -0.766 -0.766 -0.766) 1.327 11.142 ( -0.676 -0.676 -0.676) 1.171 11.142 ( 0.676 0.676 0.676) 1.171 11.142 ( 0.766 0.766 0.766) 1.327 11.142 ( 0.999 0.999 0.999) 1.730 11.419 ( 0.000 0.000 0.000) 0.000 11.419 ( 0.000 0.000 0.000) 0.000 11.470 ( -2.397 -2.397 -2.397) 4.152 11.470 ( -2.397 -2.397 -2.397) 4.152 11.470 ( -2.397 -2.397 -2.397) 4.152 11.470 ( 2.397 2.397 2.397) 4.152 11.470 ( 2.397 2.397 2.397) 4.152 11.470 ( 2.397 2.397 2.397) 4.152 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 315.074 315.074 315.074 0.000 0.000 0.000 3/13824 20.0 33.509 33.509 33.509 0.000 0.000 0.000 3/13824 30.0 10.083 10.083 10.083 0.000 0.000 0.000 3/13824 40.0 5.013 5.013 5.013 0.000 0.000 0.000 3/13824 50.0 3.188 3.188 3.188 0.000 0.000 0.000 3/13824 60.0 2.313 2.313 2.313 0.000 0.000 0.000 3/13824 70.0 1.814 1.814 1.814 0.000 0.000 0.000 3/13824 80.0 1.494 1.494 1.494 0.000 0.000 0.000 3/13824 90.0 1.273 1.273 1.273 0.000 0.000 0.000 3/13824 100.0 1.112 1.112 1.112 0.000 0.000 0.000 3/13824 110.0 0.988 0.988 0.988 0.000 0.000 0.000 3/13824 120.0 0.890 0.890 0.890 0.000 0.000 0.000 3/13824 130.0 0.811 0.811 0.811 0.000 0.000 0.000 3/13824 140.0 0.746 0.746 0.746 0.000 0.000 0.000 3/13824 150.0 0.691 0.691 0.691 0.000 0.000 0.000 3/13824 160.0 0.643 0.643 0.643 0.000 0.000 0.000 3/13824 170.0 0.603 0.603 0.603 0.000 0.000 0.000 3/13824 180.0 0.567 0.567 0.567 0.000 0.000 0.000 3/13824 190.0 0.536 0.536 0.536 0.000 0.000 0.000 3/13824 200.0 0.508 0.508 0.508 0.000 0.000 0.000 3/13824 210.0 0.482 0.482 0.482 0.000 0.000 0.000 3/13824 220.0 0.460 0.460 0.460 0.000 0.000 0.000 3/13824 230.0 0.439 0.439 0.439 0.000 0.000 0.000 3/13824 240.0 0.421 0.421 0.421 0.000 0.000 0.000 3/13824 250.0 0.404 0.404 0.404 0.000 0.000 0.000 3/13824 260.0 0.388 0.388 0.388 0.000 0.000 0.000 3/13824 270.0 0.373 0.373 0.373 0.000 0.000 0.000 3/13824 280.0 0.360 0.360 0.360 0.000 0.000 0.000 3/13824 290.0 0.347 0.347 0.347 0.000 0.000 0.000 3/13824 300.0 0.336 0.336 0.336 0.000 0.000 0.000 3/13824 310.0 0.325 0.325 0.325 0.000 0.000 0.000 3/13824 320.0 0.315 0.315 0.315 0.000 0.000 0.000 3/13824 330.0 0.305 0.305 0.305 0.000 0.000 0.000 3/13824 340.0 0.296 0.296 0.296 0.000 0.000 0.000 3/13824 350.0 0.288 0.288 0.288 0.000 0.000 0.000 3/13824 360.0 0.280 0.280 0.280 0.000 0.000 0.000 3/13824 370.0 0.273 0.273 0.273 0.000 0.000 0.000 3/13824 380.0 0.265 0.265 0.265 0.000 0.000 0.000 3/13824 390.0 0.259 0.259 0.259 0.000 0.000 0.000 3/13824 400.0 0.252 0.252 0.252 0.000 0.000 0.000 3/13824 410.0 0.246 0.246 0.246 0.000 0.000 0.000 3/13824 420.0 0.240 0.240 0.240 0.000 0.000 0.000 3/13824 430.0 0.235 0.235 0.235 0.000 0.000 0.000 3/13824 440.0 0.230 0.230 0.230 0.000 0.000 0.000 3/13824 450.0 0.225 0.225 0.225 0.000 0.000 0.000 3/13824 460.0 0.220 0.220 0.220 0.000 0.000 0.000 3/13824 470.0 0.215 0.215 0.215 0.000 0.000 0.000 3/13824 480.0 0.211 0.211 0.211 0.000 0.000 0.000 3/13824 490.0 0.207 0.207 0.207 0.000 0.000 0.000 3/13824 500.0 0.203 0.203 0.203 0.000 0.000 0.000 3/13824 510.0 0.199 0.199 0.199 0.000 0.000 0.000 3/13824 520.0 0.195 0.195 0.195 0.000 0.000 0.000 3/13824 530.0 0.191 0.191 0.191 0.000 0.000 0.000 3/13824 540.0 0.188 0.188 0.188 0.000 0.000 0.000 3/13824 550.0 0.184 0.184 0.184 0.000 0.000 0.000 3/13824 560.0 0.181 0.181 0.181 0.000 0.000 0.000 3/13824 570.0 0.178 0.178 0.178 0.000 0.000 0.000 3/13824 580.0 0.175 0.175 0.175 0.000 0.000 0.000 3/13824 590.0 0.172 0.172 0.172 0.000 0.000 0.000 3/13824 600.0 0.169 0.169 0.169 0.000 0.000 0.000 3/13824 610.0 0.167 0.167 0.167 0.000 0.000 0.000 3/13824 620.0 0.164 0.164 0.164 0.000 0.000 0.000 3/13824 630.0 0.161 0.161 0.161 0.000 0.000 0.000 3/13824 640.0 0.159 0.159 0.159 0.000 0.000 0.000 3/13824 650.0 0.157 0.157 0.157 0.000 0.000 0.000 3/13824 660.0 0.154 0.154 0.154 0.000 0.000 0.000 3/13824 670.0 0.152 0.152 0.152 0.000 0.000 0.000 3/13824 680.0 0.150 0.150 0.150 0.000 0.000 0.000 3/13824 690.0 0.148 0.148 0.148 0.000 0.000 0.000 3/13824 700.0 0.146 0.146 0.146 0.000 0.000 0.000 3/13824 710.0 0.144 0.144 0.144 0.000 0.000 0.000 3/13824 720.0 0.142 0.142 0.142 0.000 0.000 0.000 3/13824 730.0 0.140 0.140 0.140 0.000 0.000 0.000 3/13824 740.0 0.138 0.138 0.138 0.000 0.000 0.000 3/13824 750.0 0.136 0.136 0.136 0.000 0.000 0.000 3/13824 760.0 0.134 0.134 0.134 0.000 0.000 0.000 3/13824 770.0 0.133 0.133 0.133 0.000 0.000 0.000 3/13824 780.0 0.131 0.131 0.131 0.000 0.000 0.000 3/13824 790.0 0.129 0.129 0.129 0.000 0.000 0.000 3/13824 800.0 0.128 0.128 0.128 0.000 0.000 0.000 3/13824 810.0 0.126 0.126 0.126 0.000 0.000 0.000 3/13824 820.0 0.125 0.125 0.125 0.000 0.000 0.000 3/13824 830.0 0.123 0.123 0.123 0.000 0.000 0.000 3/13824 840.0 0.122 0.122 0.122 0.000 0.000 0.000 3/13824 850.0 0.120 0.120 0.120 0.000 0.000 0.000 3/13824 860.0 0.119 0.119 0.119 0.000 0.000 0.000 3/13824 870.0 0.118 0.118 0.118 0.000 0.000 0.000 3/13824 880.0 0.116 0.116 0.116 0.000 0.000 0.000 3/13824 890.0 0.115 0.115 0.115 0.000 0.000 0.000 3/13824 900.0 0.114 0.114 0.114 0.000 0.000 0.000 3/13824 910.0 0.112 0.112 0.112 0.000 0.000 0.000 3/13824 920.0 0.111 0.111 0.111 0.000 0.000 0.000 3/13824 930.0 0.110 0.110 0.110 0.000 0.000 0.000 3/13824 940.0 0.109 0.109 0.109 0.000 0.000 0.000 3/13824 950.0 0.108 0.108 0.108 0.000 0.000 0.000 3/13824 960.0 0.107 0.107 0.107 0.000 0.000 0.000 3/13824 970.0 0.106 0.106 0.106 0.000 0.000 0.000 3/13824 980.0 0.105 0.105 0.105 0.000 0.000 0.000 3/13824 990.0 0.104 0.104 0.104 0.000 0.000 0.000 3/13824 1000.0 0.103 0.103 0.103 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:45:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|